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CHEMDIV-ZINC06746603

 MMsINC code: MMs01009430
Type: Neutral
Formula: C13H16ClNO4S
SMILES:   Clc1cc(S(=O)(=O)N2CCC(CC2)C(O)=O)c(cc1)C
InChI:   InChI=1/C13H16ClNO4S/c1-9-2-3-11(14)8-12(9)20(18,19)15-6-4-10(5-7-15)13(16)17/h2-3,8,10H,4-7H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=43.1654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.793 g/mol  logS: -2.4979  SlogP: 2.13372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329393  Sterimol/B1: 2.82829  Sterimol/B2: 2.85104  Sterimol/B3: 6.13157
  Sterimol/B4: 6.31492  Sterimol/L: 12.7477 
 
 Surface and Volume Properties
  Accessible surface: 478.721  Positive charged surface: 245.209  Negative charged surface: 233.512  Volume: 262.875
  Hydrophobic surface: 333.766  Hydrophilic surface: 144.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01009431
CHEMDIV-ZINC06746603