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IBS-ZINC05485274

 MMsINC code: MMs01952868
Type: Neutral
Formula: C15H11NO2S2
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(cc2)C)\C(=S)NC1=O
InChI:   InChI=1/C15H11NO2S2/c1-9-2-4-10(5-3-9)12-7-6-11(18-12)8-13-14(19)16-15(17)20-13/h2-8H,1H3,(H,16,17,19)/b13-8-

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Potential Energy
Epot(MMFF94)=36.8636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -6.96461  SlogP: 4.37972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00353435  Sterimol/B1: 2.33673  Sterimol/B2: 2.5121  Sterimol/B3: 4.21054
  Sterimol/B4: 6.56735  Sterimol/L: 16.3561 
 
 Surface and Volume Properties
  Accessible surface: 514.602  Positive charged surface: 232.348  Negative charged surface: 282.254  Volume: 265.625
  Hydrophobic surface: 328.137  Hydrophilic surface: 186.465
 
 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.