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ENAMINE-ZINC04200400

 MMsINC code: MMs01533158
Type: Ionized
Formula: C12H16NO4S-
SMILES:   S(=O)(=O)(NCCCC(=O)[O-])c1cc(C)c(cc1)C
InChI:   InChI=1/C12H17NO4S/c1-9-5-6-11(8-10(9)2)18(16,17)13-7-3-4-12(14)15/h5-6,8,13H,3-4,7H2,1-2H3,(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=2.86627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.329 g/mol  logS: -2.51068  SlogP: 0.11184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126043  Sterimol/B1: 2.38745  Sterimol/B2: 3.70726  Sterimol/B3: 5.74111
  Sterimol/B4: 5.94436  Sterimol/L: 14.7442 
 
 Surface and Volume Properties
  Accessible surface: 499.999  Positive charged surface: 267.623  Negative charged surface: 232.375  Volume: 244.625
  Hydrophobic surface: 315.485  Hydrophilic surface: 184.514
 
 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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MMs01533157
ENAMINE-ZINC04200400