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OTAVA-ZINC05371140

 MMsINC code: MMs02592601
Type: Neutral
Formula: C19H15NO3S2
SMILES:   S1\C(=C/c2ccccc2C)\C(=O)N(c2cc(ccc2C)C(O)=O)C1=S
InChI:   InChI=1/C19H15NO3S2/c1-11-5-3-4-6-13(11)10-16-17(21)20(19(24)25-16)15-9-14(18(22)23)8-7-12(15)2/h3-10H,1-2H3,(H,22,23)/b16-10-

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Potential Energy
Epot(MMFF94)=123.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -6.6656  SlogP: 4.40744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726479  Sterimol/B1: 2.30989  Sterimol/B2: 2.65713  Sterimol/B3: 5.98932
  Sterimol/B4: 6.86274  Sterimol/L: 17.0991 
 
 Surface and Volume Properties
  Accessible surface: 588.871  Positive charged surface: 278.057  Negative charged surface: 310.814  Volume: 329.875
  Hydrophobic surface: 378.612  Hydrophilic surface: 210.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02592602
OTAVA-ZINC05371140