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PUBCHEM-ZINC01378979

 MMsINC code: MMs02800515
Type: Neutral
Formula: C17H13ClN4O2S
SMILES:   Clc1cc(NC(=O)c2sc(nc2C)NC(=O)c2ccncc2)ccc1
InChI:   InChI=1/C17H13ClN4O2S/c1-10-14(16(24)21-13-4-2-3-12(18)9-13)25-17(20-10)22-15(23)11-5-7-19-8-6-11/h2-9H,1H3,(H,21,24)(H,20,22,23)

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Potential Energy
Epot(MMFF94)=71.8829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.836 g/mol  logS: -4.73869  SlogP: 4.00452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120293  Sterimol/B1: 2.22557  Sterimol/B2: 2.34643  Sterimol/B3: 3.99578
  Sterimol/B4: 8.08514  Sterimol/L: 18.8694 
 
 Surface and Volume Properties
  Accessible surface: 605.739  Positive charged surface: 328.178  Negative charged surface: 277.561  Volume: 319
  Hydrophobic surface: 489.996  Hydrophilic surface: 115.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.