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OTAVA-ZINC05516106

 MMsINC code: MMs02599072
Type: Neutral
Formula: C15H15NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1ccc(cc1)CC
InChI:   InChI=1/C15H15NO4S/c1-2-11-3-9-14(10-4-11)21(19,20)16-13-7-5-12(6-8-13)15(17)18/h3-10,16H,2H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=38.7843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -4.00526  SlogP: 2.74797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1011  Sterimol/B1: 3.1666  Sterimol/B2: 3.45201  Sterimol/B3: 4.14437
  Sterimol/B4: 7.10385  Sterimol/L: 14.709 
 
 Surface and Volume Properties
  Accessible surface: 520.289  Positive charged surface: 291.837  Negative charged surface: 228.452  Volume: 274.625
  Hydrophobic surface: 321.501  Hydrophilic surface: 198.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02599073
OTAVA-ZINC05516106