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ANALYTICONDISCOVERY-ZINC08253757

 MMsINC code: MMs00038517
Type: Neutral
Formula: C24H27N3O3S
SMILES:   S=C1N(C2C3OC(=O)C(CC3O)C2N1CC(C)C)Cc1ccc(cc1)-c1ncccc1
InChI:   InChI=1/C24H27N3O3S/c1-14(2)12-26-20-17-11-19(28)22(30-23(17)29)21(20)27(24(26)31)13-15-6-8-16(9-7-15)18-5-3-4-10-25-18/h3-10,14,17,19-22,28H,11-13H2,1-2H3/t17-,19-,20-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.564 g/mol  logS: -5.32896  SlogP: 3.1169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112993  Sterimol/B1: 2.12546  Sterimol/B2: 2.77368  Sterimol/B3: 5.84167
  Sterimol/B4: 9.81762  Sterimol/L: 17.0561 
 
 Surface and Volume Properties
  Accessible surface: 672.411  Positive charged surface: 421.312  Negative charged surface: 245.692  Volume: 415.375
  Hydrophobic surface: 480.027  Hydrophilic surface: 192.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.