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PUBCHEM-ZINC02822099

 MMsINC code: MMs02932543
Type: Neutral
Formula: C15H15NOS2
SMILES:   S1C(=O)/C(/N=C1SCCC)=C/C=C/c1ccccc1
InChI:   InChI=1/C15H15NOS2/c1-2-11-18-15-16-13(14(17)19-15)10-6-9-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3/b9-6+,13-10+

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Potential Energy
Epot(MMFF94)=53.3093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.423 g/mol  logS: -5.7403  SlogP: 4.3563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00611802  Sterimol/B1: 2.3759  Sterimol/B2: 2.37591  Sterimol/B3: 2.60918
  Sterimol/B4: 7.15906  Sterimol/L: 18.3636 
 
 Surface and Volume Properties
  Accessible surface: 557.079  Positive charged surface: 283.909  Negative charged surface: 273.171  Volume: 278.375
  Hydrophobic surface: 396.128  Hydrophilic surface: 160.951
 
 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.