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KEYORGANICS-ZINC00166166

 MMsINC code: MMs02092688
Type: Neutral
Formula: C15H14ClNO4S
SMILES:   Clc1ccccc1S(=O)(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C15H14ClNO4S/c16-12-8-4-5-9-14(12)22(20,21)17-13(15(18)19)10-11-6-2-1-3-7-11/h1-9,13,17H,10H2,(H,18,19)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=42.3662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.799 g/mol  logS: -3.78236  SlogP: 2.31417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330521  Sterimol/B1: 2.10034  Sterimol/B2: 3.7048  Sterimol/B3: 4.84454
  Sterimol/B4: 7.33993  Sterimol/L: 11.838 
 
 Surface and Volume Properties
  Accessible surface: 477.23  Positive charged surface: 246.88  Negative charged surface: 230.351  Volume: 285.25
  Hydrophobic surface: 328.833  Hydrophilic surface: 148.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02092689
KEYORGANICS-ZINC00166166