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CHEMDIV-ZINC06746607

 MMsINC code: MMs01009434
Type: Neutral
Formula: C13H16ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)N2CC(CCC2)C(O)=O)cc1C
InChI:   InChI=1/C13H16ClNO4S/c1-9-7-11(4-5-12(9)14)20(18,19)15-6-2-3-10(8-15)13(16)17/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=21.3721 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: 0.0807104  Sterimol/B1: 2.55613  Sterimol/B2: 3.30479  Sterimol/B3: 4.38647
  Sterimol/B4: 6.29546  Sterimol/L: 14.4936 
 
 Surface and Volume Properties
  Accessible surface: 504.457  Positive charged surface: 270.316  Negative charged surface: 234.142  Volume: 266.375
  Hydrophobic surface: 361.1  Hydrophilic surface: 143.357
 
 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


MMs01009435
CHEMDIV-ZINC06746607