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PUBCHEM-ZINC05132346

 MMsINC code: MMs03207319
Type: Neutral
Formula: C11H13N3S
SMILES:   S\C(=N/N=C(/C=C\c1ccccc1)\C)\N
InChI:   InChI=1/C11H13N3S/c1-9(13-14-11(12)15)7-8-10-5-3-2-4-6-10/h2-8H,1H3,(H3,12,14,15)/b8-7-,13-9-

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Potential Energy
Epot(MMFF94)=82.7487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.312 g/mol  logS: -3.82741  SlogP: 2.3202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.386632  Sterimol/B1: 3.58763  Sterimol/B2: 4.17832  Sterimol/B3: 4.57411
  Sterimol/B4: 4.69834  Sterimol/L: 10.3791 
 
 Surface and Volume Properties
  Accessible surface: 412.572  Positive charged surface: 257.776  Negative charged surface: 154.796  Volume: 216.5
  Hydrophobic surface: 302.389  Hydrophilic surface: 110.183
 
 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.