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CHEMDIV-ZINC02620225

 MMsINC code: MMs00883673
Type: Neutral
Formula: C12H14ClNO4S
SMILES:   Clc1ccccc1S(=O)(=O)N1CC(CCC1)C(O)=O
InChI:   InChI=1/C12H14ClNO4S/c13-10-5-1-2-6-11(10)19(17,18)14-7-3-4-9(8-14)12(15)16/h1-2,5-6,9H,3-4,7-8H2,(H,15,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=22.4698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.766 g/mol  logS: -2.33743  SlogP: 1.8253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21733  Sterimol/B1: 3.20256  Sterimol/B2: 4.35963  Sterimol/B3: 4.48658
  Sterimol/B4: 5.28139  Sterimol/L: 12.2567 
 
 Surface and Volume Properties
  Accessible surface: 450.506  Positive charged surface: 244.103  Negative charged surface: 206.402  Volume: 247.5
  Hydrophobic surface: 307.129  Hydrophilic surface: 143.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00883674
CHEMDIV-ZINC02620225