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CHEMBLOCK-ZINC03877108

 MMsINC code: MMs00540594
Type: Neutral
Formula: C13H10N4OS
SMILES:   S1\C(=C/c2c[nH]nc2-c2ccccc2)\C(=O)NC1=N
InChI:   InChI=1/C13H10N4OS/c14-13-16-12(18)10(19-13)6-9-7-15-17-11(9)8-4-2-1-3-5-8/h1-7H,(H,15,17)(H2,14,16,18)/b10-6-

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Potential Energy
Epot(MMFF94)=52.7806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.316 g/mol  logS: -4.12264  SlogP: 2.21537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172788  Sterimol/B1: 2.58538  Sterimol/B2: 2.58956  Sterimol/B3: 3.14441
  Sterimol/B4: 6.85646  Sterimol/L: 14.9509 
 
 Surface and Volume Properties
  Accessible surface: 470.471  Positive charged surface: 241.538  Negative charged surface: 228.933  Volume: 238.875
  Hydrophobic surface: 211.236  Hydrophilic surface: 259.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.