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ANALYTICONDISCOVERY-ZINC04260544

 MMsINC code: MMs00034611
Type: Neutral
Formula: C24H33N3O4S
SMILES:   s1c2c(nc1-c1cccnc1)C(CC(=O)NCCOC)C1(C(C2)C(CO)(C)C(O)CC1)C
InChI:   InChI=1/C24H33N3O4S/c1-23-7-6-19(29)24(2,14-28)18(23)12-17-21(16(23)11-20(30)26-9-10-31-3)27-22(32-17)15-5-4-8-25-13-15/h4-5,8,13,16,18-19,28-29H,6-7,9-12,14H2,1-3H3,(H,26,30)/t16-,18+,19-,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.611 g/mol  logS: -3.37174  SlogP: 2.77327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641097  Sterimol/B1: 2.42845  Sterimol/B2: 4.85639  Sterimol/B3: 6.72002
  Sterimol/B4: 8.75445  Sterimol/L: 16.0533 
 
 Surface and Volume Properties
  Accessible surface: 703.067  Positive charged surface: 530.783  Negative charged surface: 172.284  Volume: 431.375
  Hydrophobic surface: 531.697  Hydrophilic surface: 171.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.