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CHEMBRIDGE-ZINC00087504

 MMsINC code: MMs00587072
Type: Tautomer
Formula: C11H10N2OS
SMILES:   s1c(cc(C(=O)N)c1N)-c1ccccc1
InChI:   InChI=1/C11H10N2OS/c12-10(14)8-6-9(15-11(8)13)7-4-2-1-3-5-7/h1-6H,13H2,(H2,12,14)

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Potential Energy
Epot(MMFF94)=33.5325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.28 g/mol  logS: -3.71807  SlogP: 2.0962  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.90769e-07  Sterimol/B1: 2.1793  Sterimol/B2: 2.1907  Sterimol/B3: 3.88495
  Sterimol/B4: 4.64179  Sterimol/L: 13.0279 
 
 Surface and Volume Properties
  Accessible surface: 412.394  Positive charged surface: 212.671  Negative charged surface: 199.723  Volume: 198.125
  Hydrophobic surface: 259.324  Hydrophilic surface: 153.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00587070
CHEMBRIDGE-ZINC00087504