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OTAVA-ZINC05372284

 MMsINC code: MMs02593265
Type: Neutral
Formula: C15H15NO3S2
SMILES:   S1\C(=C\c2cc3OCOc3cc2)\C(=O)N(C(C)(C)C)C1=S
InChI:   InChI=1/C15H15NO3S2/c1-15(2,3)16-13(17)12(21-14(16)20)7-9-4-5-10-11(6-9)19-8-18-10/h4-7H,8H2,1-3H3/b12-7-

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Potential Energy
Epot(MMFF94)=134.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -5.17468  SlogP: 3.415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044365  Sterimol/B1: 2.97291  Sterimol/B2: 3.2505  Sterimol/B3: 4.03403
  Sterimol/B4: 6.39791  Sterimol/L: 15.0034 
 
 Surface and Volume Properties
  Accessible surface: 512.421  Positive charged surface: 280.505  Negative charged surface: 231.916  Volume: 280.625
  Hydrophobic surface: 301.325  Hydrophilic surface: 211.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.