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ENAMINE-ZINC02622145

 MMsINC code: MMs01256095
Type: Neutral
Formula: C14H8ClN3O3S2
SMILES:   Clc1sc(S(=O)(=O)Nc2ncnc3c2oc2c3cccc2)cc1
InChI:   InChI=1/C14H8ClN3O3S2/c15-10-5-6-11(22-10)23(19,20)18-14-13-12(16-7-17-14)8-3-1-2-4-9(8)21-13/h1-7H,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=35.1338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.821 g/mol  logS: -6.53221  SlogP: 3.8917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961351  Sterimol/B1: 3.44249  Sterimol/B2: 4.13083  Sterimol/B3: 5.0617
  Sterimol/B4: 5.12484  Sterimol/L: 15.1669 
 
 Surface and Volume Properties
  Accessible surface: 541.41  Positive charged surface: 236.788  Negative charged surface: 298.779  Volume: 281.25
  Hydrophobic surface: 389.767  Hydrophilic surface: 151.643
 
 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.