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PUBCHEM-ZINC04746089

 MMsINC code: MMs03165425
Type: Ionized
Formula: C12H15ClNO4S-
SMILES:   Clc1ccc(S(=O)(=O)NC(CCCC)C(=O)[O-])cc1
InChI:   InChI=1/C12H16ClNO4S/c1-2-3-4-11(12(15)16)14-19(17,18)10-7-5-9(13)6-8-10/h5-8,11,14H,2-4H2,1H3,(H,15,16)/p-1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=19.8072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.774 g/mol  logS: -3.77286  SlogP: 0.927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236877  Sterimol/B1: 2.56119  Sterimol/B2: 3.55796  Sterimol/B3: 4.05015
  Sterimol/B4: 8.60277  Sterimol/L: 13.1377 
 
 Surface and Volume Properties
  Accessible surface: 478.96  Positive charged surface: 222.841  Negative charged surface: 256.12  Volume: 261.375
  Hydrophobic surface: 309.298  Hydrophilic surface: 169.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03165424
PUBCHEM-ZINC04746089