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ENAMINE-ZINC03340502

 MMsINC code: MMs01382840
Type: Neutral
Formula: C16H14ClNO4S
SMILES:   Clc1cc(NS(=O)(=O)c2ccc(cc2)\C=C\C(O)=O)ccc1C
InChI:   InChI=1/C16H14ClNO4S/c1-11-2-6-13(10-15(11)17)18-23(21,22)14-7-3-12(4-8-14)5-9-16(19)20/h2-10,18H,1H3,(H,19,20)/b9-5+

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Potential Energy
Epot(MMFF94)=43.6437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.81 g/mol  logS: -4.4167  SlogP: 3.54702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115843  Sterimol/B1: 2.18454  Sterimol/B2: 3.9429  Sterimol/B3: 4.48375
  Sterimol/B4: 8.8062  Sterimol/L: 15.8153 
 
 Surface and Volume Properties
  Accessible surface: 562.905  Positive charged surface: 255.458  Negative charged surface: 307.447  Volume: 300
  Hydrophobic surface: 378.104  Hydrophilic surface: 184.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01382841
ENAMINE-ZINC03340502