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IFLAB-ZINC04173436

 MMsINC code: MMs02025120
Type: Neutral
Formula: C14H10Cl2N2O2S2
SMILES:   Clc1sc(Cl)cc1C(=O)Nc1sc2cc(OCC)ccc2n1
InChI:   InChI=1/C14H10Cl2N2O2S2/c1-2-20-7-3-4-9-10(5-7)21-14(17-9)18-13(19)8-6-11(15)22-12(8)16/h3-6H,2H2,1H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.284 g/mol  logS: -6.76416  SlogP: 5.3156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00429893  Sterimol/B1: 2.37675  Sterimol/B2: 2.377  Sterimol/B3: 4.06287
  Sterimol/B4: 5.46104  Sterimol/L: 19.5436 
 
 Surface and Volume Properties
  Accessible surface: 580.687  Positive charged surface: 234.916  Negative charged surface: 345.771  Volume: 297.625
  Hydrophobic surface: 485.055  Hydrophilic surface: 95.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.