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CHEMBLOCK-ZINC04571245

 MMsINC code: MMs00557308
Type: Neutral
Formula: C17H18N2O3S2
SMILES:   S1CC(NC1c1cc(CSc2ncccc2)c(OC)cc1)C(O)=O
InChI:   InChI=1/C17H18N2O3S2/c1-22-14-6-5-11(16-19-13(10-24-16)17(20)21)8-12(14)9-23-15-4-2-3-7-18-15/h2-8,13,16,19H,9-10H2,1H3,(H,20,21)/t13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.474 g/mol  logS: -4.03547  SlogP: 3.5326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049893  Sterimol/B1: 2.14407  Sterimol/B2: 3.51862  Sterimol/B3: 4.14545
  Sterimol/B4: 8.40143  Sterimol/L: 19.2154 
 
 Surface and Volume Properties
  Accessible surface: 621.555  Positive charged surface: 398.57  Negative charged surface: 222.985  Volume: 325.75
  Hydrophobic surface: 421.964  Hydrophilic surface: 199.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00557309
CHEMBLOCK-ZINC04571245