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ASINEX-ZINC03883185

 MMsINC code: MMs00291822
Type: Ionized
Formula: C12H15ClNO4S-
SMILES:   Clc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)[O-])cc1
InChI:   InChI=1/C12H16ClNO4S/c1-8(2)7-11(12(15)16)14-19(17,18)10-5-3-9(13)4-6-10/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)/p-1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=25.5055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.774 g/mol  logS: -3.77286  SlogP: 0.7829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275269  Sterimol/B1: 2.44566  Sterimol/B2: 3.20133  Sterimol/B3: 4.99483
  Sterimol/B4: 6.88673  Sterimol/L: 12.3467 
 
 Surface and Volume Properties
  Accessible surface: 478.849  Positive charged surface: 211.06  Negative charged surface: 267.789  Volume: 261.625
  Hydrophobic surface: 297.449  Hydrophilic surface: 181.4
 
 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:


MMs00291821
ASINEX-ZINC03883185