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CHEMBRIDGE-ZINC02886497

 MMsINC code: MMs00736010
Type: Neutral
Formula: C14H11ClN4OS2
SMILES:   Clc1cnc(SC)nc1C(=O)Nc1sc2cc(ccc2n1)C
InChI:   InChI=1/C14H11ClN4OS2/c1-7-3-4-9-10(5-7)22-14(17-9)19-12(20)11-8(15)6-16-13(18-11)21-2/h3-6H,1-2H3,(H,17,19,20)

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Potential Energy
Epot(MMFF94)=51.8758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.854 g/mol  logS: -6.52885  SlogP: 4.02232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00390112  Sterimol/B1: 2.37647  Sterimol/B2: 2.5122  Sterimol/B3: 3.58236
  Sterimol/B4: 6.08021  Sterimol/L: 18.5486 
 
 Surface and Volume Properties
  Accessible surface: 575.364  Positive charged surface: 292.139  Negative charged surface: 283.225  Volume: 291.375
  Hydrophobic surface: 435.547  Hydrophilic surface: 139.817
 
 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.