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OTAVA-ZINC05214126

 MMsINC code: MMs02589153
Type: Neutral
Formula: C10H8N2O2S2
SMILES:   S1\C(=C/c2cc(O)ccc2)\C(=O)N(N)C1=S
InChI:   InChI=1/C10H8N2O2S2/c11-12-9(14)8(16-10(12)15)5-6-2-1-3-7(13)4-6/h1-5,13H,11H2/b8-5-

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Potential Energy
Epot(MMFF94)=91.9617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.318 g/mol  logS: -3.96192  SlogP: 1.4671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139163  Sterimol/B1: 2.6778  Sterimol/B2: 2.80243  Sterimol/B3: 3.10941
  Sterimol/B4: 5.92264  Sterimol/L: 13.0724 
 
 Surface and Volume Properties
  Accessible surface: 424.937  Positive charged surface: 188.515  Negative charged surface: 236.422  Volume: 210
  Hydrophobic surface: 171.917  Hydrophilic surface: 253.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.