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CHEMBRIDGE-ZINC01053762

 MMsINC code: MMs00653778
Type: Neutral
Formula: C16H9Cl2NO3S
SMILES:   Clc1c2c(sc1C(=O)Nc1cc(ccc1)C(O)=O)cc(Cl)cc2
InChI:   InChI=1/C16H9Cl2NO3S/c17-9-4-5-11-12(7-9)23-14(13(11)18)15(20)19-10-3-1-2-8(6-10)16(21)22/h1-7H,(H,19,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=63.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.224 g/mol  logS: -6.4462  SlogP: 5.1586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145147  Sterimol/B1: 2.55839  Sterimol/B2: 2.69063  Sterimol/B3: 3.21428
  Sterimol/B4: 6.32441  Sterimol/L: 17.7949 
 
 Surface and Volume Properties
  Accessible surface: 554.447  Positive charged surface: 214.479  Negative charged surface: 334.112  Volume: 293.125
  Hydrophobic surface: 426.268  Hydrophilic surface: 128.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00653779
CHEMBRIDGE-ZINC01053762