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ANALYTICONDISCOVERY-ZINC03840634

 MMsINC code: MMs00027461
Type: Neutral
Formula: C25H33N3O3S
SMILES:   s1c2CC3(C(C(O)C(CC3)C(C(=O)N3CCOCC3)C)C(c2nc1-c1cccnc1)C)C
InChI:   InChI=1/C25H33N3O3S/c1-15(24(30)28-9-11-31-12-10-28)18-6-7-25(3)13-19-21(16(2)20(25)22(18)29)27-23(32-19)17-5-4-8-26-14-17/h4-5,8,14-16,18,20,22,29H,6-7,9-13H2,1-3H3/t15-,16-,18+,20+,22-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.623 g/mol  logS: -4.25779  SlogP: 3.75297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126094  Sterimol/B1: 2.12063  Sterimol/B2: 4.21086  Sterimol/B3: 6.23313
  Sterimol/B4: 6.74854  Sterimol/L: 20.0621 
 
 Surface and Volume Properties
  Accessible surface: 685.504  Positive charged surface: 500.12  Negative charged surface: 185.384  Volume: 432.375
  Hydrophobic surface: 556.067  Hydrophilic surface: 129.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.