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PUBCHEM-ZINC05179046

 MMsINC code: MMs03221210
Type: Neutral
Formula: C11H15N3S
SMILES:   S\C(=N/N=C(/CCc1ccccc1)\C)\N
InChI:   InChI=1/C11H15N3S/c1-9(13-14-11(12)15)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H3,12,14,15)/b13-9-

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Potential Energy
Epot(MMFF94)=36.8566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.328 g/mol  logS: -3.26498  SlogP: 2.23957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440408  Sterimol/B1: 2.00081  Sterimol/B2: 2.90967  Sterimol/B3: 2.99772
  Sterimol/B4: 7.54409  Sterimol/L: 14.2143 
 
 Surface and Volume Properties
  Accessible surface: 473.381  Positive charged surface: 279.82  Negative charged surface: 193.561  Volume: 225.875
  Hydrophobic surface: 327.105  Hydrophilic surface: 146.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.