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CHEMBRIDGE-ZINC00266463

 MMsINC code: MMs00598948
Type: Ionized
Formula: C15H14NO3S-
SMILES:   s1c(NC(=O)c2cc(ccc2)C)c(cc1CC)C(=O)[O-]
InChI:   InChI=1/C15H15NO3S/c1-3-11-8-12(15(18)19)14(20-11)16-13(17)10-6-4-5-9(2)7-10/h4-8H,3H2,1-2H3,(H,16,17)(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=34.7746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -4.53881  SlogP: 2.23469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293853  Sterimol/B1: 2.19423  Sterimol/B2: 2.85127  Sterimol/B3: 3.91128
  Sterimol/B4: 6.76964  Sterimol/L: 16.2254 
 
 Surface and Volume Properties
  Accessible surface: 522.231  Positive charged surface: 285.705  Negative charged surface: 236.526  Volume: 267.5
  Hydrophobic surface: 384.105  Hydrophilic surface: 138.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00598947
CHEMBRIDGE-ZINC00266463