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OTAVA-ZINC05516096

 MMsINC code: MMs02599071
Type: Ionized
Formula: C17H18NO4S-
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1cc(ccc1CC)CC
InChI:   InChI=1/C17H19NO4S/c1-3-12-9-10-13(4-2)16(11-12)23(21,22)18-15-8-6-5-7-14(15)17(19)20/h5-11,18H,3-4H2,1-2H3,(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=24.1739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.4 g/mol  logS: -4.9414  SlogP: 1.97564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30098  Sterimol/B1: 2.9826  Sterimol/B2: 4.32204  Sterimol/B3: 5.5238
  Sterimol/B4: 7.10893  Sterimol/L: 12.3773 
 
 Surface and Volume Properties
  Accessible surface: 503.824  Positive charged surface: 271.586  Negative charged surface: 232.238  Volume: 307.5
  Hydrophobic surface: 344.566  Hydrophilic surface: 159.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02599070
OTAVA-ZINC05516096