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CHEMBRIDGE-ZINC02882013

 MMsINC code: MMs00734362
Type: Neutral
Formula: C17H11Cl2NO4S
SMILES:   Clc1c(N2C(=O)C(Sc3ccccc3C(O)=O)CC2=O)cccc1Cl
InChI:   InChI=1/C17H11Cl2NO4S/c18-10-5-3-6-11(15(10)19)20-14(21)8-13(16(20)22)25-12-7-2-1-4-9(12)17(23)24/h1-7,13H,8H2,(H,23,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=113.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.25 g/mol  logS: -6.15277  SlogP: 4.1158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173143  Sterimol/B1: 2.41332  Sterimol/B2: 2.88572  Sterimol/B3: 6.36257
  Sterimol/B4: 7.16877  Sterimol/L: 14.5411 
 
 Surface and Volume Properties
  Accessible surface: 569.382  Positive charged surface: 248.744  Negative charged surface: 320.638  Volume: 315.125
  Hydrophobic surface: 412.066  Hydrophilic surface: 157.316
 
 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


MMs00734363
CHEMBRIDGE-ZINC02882013