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PUBCHEM-ZINC00711257

 MMsINC code: MMs02732010
Type: Ionized
Formula: C14H12NO2S-
SMILES:   S1CC(NC1C(=O)[O-])c1c2c(ccc1)cccc2
InChI:   InChI=1/C14H13NO2S/c16-14(17)13-15-12(8-18-13)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-13,15H,8H2,(H,16,17)/p-1/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=86.0447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -4.281  SlogP: 1.3888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662205  Sterimol/B1: 2.76282  Sterimol/B2: 3.4852  Sterimol/B3: 3.94806
  Sterimol/B4: 6.18373  Sterimol/L: 14.156 
 
 Surface and Volume Properties
  Accessible surface: 443.494  Positive charged surface: 210.829  Negative charged surface: 223.768  Volume: 238.125
  Hydrophobic surface: 303.929  Hydrophilic surface: 139.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02732009
PUBCHEM-ZINC00711257