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CHEMSTAR-ZINC00117558

 MMsINC code: MMs01073004
Type: Neutral
Formula: C12H10N4OS
SMILES:   s1cnnc1NCC(=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C12H10N4OS/c17-11(6-14-12-16-15-7-18-12)9-5-13-10-4-2-1-3-8(9)10/h1-5,7,13H,6H2,(H,14,16)

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Potential Energy
Epot(MMFF94)=52.4208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.305 g/mol  logS: -3.5087  SlogP: 2.3142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00386948  Sterimol/B1: 2.37443  Sterimol/B2: 2.37569  Sterimol/B3: 2.46912
  Sterimol/B4: 5.87784  Sterimol/L: 16.6329 
 
 Surface and Volume Properties
  Accessible surface: 466.928  Positive charged surface: 241.032  Negative charged surface: 220.053  Volume: 230.125
  Hydrophobic surface: 288.286  Hydrophilic surface: 178.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.