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ENAMINE-ZINC06653608

 MMsINC code: MMs01693800
Type: Neutral
Formula: C18H16ClN3O2S2
SMILES:   Clc1cc(NC(=O)CSc2ncnc3sc4CCCc4c23)c(OC)cc1
InChI:   InChI=1/C18H16ClN3O2S2/c1-24-13-6-5-10(19)7-12(13)22-15(23)8-25-17-16-11-3-2-4-14(11)26-18(16)21-9-20-17/h5-7,9H,2-4,8H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.93 g/mol  logS: -7.24002  SlogP: 4.57274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220864  Sterimol/B1: 2.44356  Sterimol/B2: 4.24791  Sterimol/B3: 4.42465
  Sterimol/B4: 7.93188  Sterimol/L: 17.5312 
 
 Surface and Volume Properties
  Accessible surface: 647.536  Positive charged surface: 401.351  Negative charged surface: 240.763  Volume: 347.875
  Hydrophobic surface: 513.923  Hydrophilic surface: 133.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.