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PUBCHEM-ZINC06184981

 MMsINC code: MMs03585990
Type: Neutral
Formula: C11H10N2S2
SMILES:   s1cccc1/C(=N/N=C/c1sccc1)/C
InChI:   InChI=1/C11H10N2S2/c1-9(11-5-3-7-15-11)13-12-8-10-4-2-6-14-10/h2-8H,1H3/b12-8+,13-9-

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Potential Energy
Epot(MMFF94)=70.4405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.347 g/mol  logS: -3.4124  SlogP: 3.6527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00646957  Sterimol/B1: 2.21546  Sterimol/B2: 2.39531  Sterimol/B3: 2.49137
  Sterimol/B4: 7.39804  Sterimol/L: 13.1695 
 
 Surface and Volume Properties
  Accessible surface: 433.989  Positive charged surface: 223.201  Negative charged surface: 210.788  Volume: 216.75
  Hydrophobic surface: 391.764  Hydrophilic surface: 42.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.