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CHEMBLOCK-ZINC04721688

 MMsINC code: MMs00573433
Type: Neutral
Formula: C14H14N4OS
SMILES:   S(CC#N)C1=NC(=O)C=C(N)N1CCc1ccccc1
InChI:   InChI=1/C14H14N4OS/c15-7-9-20-14-17-13(19)10-12(16)18(14)8-6-11-4-2-1-3-5-11/h1-5,10H,6,8-9,16H2

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Potential Energy
Epot(MMFF94)=20.4613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.359 g/mol  logS: -3.86131  SlogP: 1.48415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318367  Sterimol/B1: 2.52669  Sterimol/B2: 2.927  Sterimol/B3: 6.1376
  Sterimol/B4: 6.41228  Sterimol/L: 14.2232 
 
 Surface and Volume Properties
  Accessible surface: 507.711  Positive charged surface: 281.187  Negative charged surface: 226.524  Volume: 267.875
  Hydrophobic surface: 284.263  Hydrophilic surface: 223.448
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.