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PUBCHEM-ZINC00338753

 MMsINC code: MMs02658603
Type: Neutral
Formula: C11H9ClN4S
SMILES:   Clc1ccc(-n2nc(SC)c(C#N)c2N)cc1
InChI:   InChI=1/C11H9ClN4S/c1-17-11-9(6-13)10(14)16(15-11)8-4-2-7(12)3-5-8/h2-5H,14H2,1H3

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Potential Energy
Epot(MMFF94)=69.9466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.74 g/mol  logS: -3.98881  SlogP: 2.70148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386074  Sterimol/B1: 1.98413  Sterimol/B2: 2.39263  Sterimol/B3: 2.99103
  Sterimol/B4: 7.77464  Sterimol/L: 13.7399 
 
 Surface and Volume Properties
  Accessible surface: 468.676  Positive charged surface: 197.581  Negative charged surface: 271.095  Volume: 230.625
  Hydrophobic surface: 301.256  Hydrophilic surface: 167.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.