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CHEMBRIDGE-ZINC01143167

 MMsINC code: MMs00670556
Type: Neutral
Formula: C19H16Cl2N2O2S
SMILES:   Clc1c2c(sc1C(=O)Nc1cc(NC(=O)CCC)ccc1Cl)cccc2
InChI:   InChI=1/C19H16Cl2N2O2S/c1-2-5-16(24)22-11-8-9-13(20)14(10-11)23-19(25)18-17(21)12-6-3-4-7-15(12)26-18/h3-4,6-10H,2,5H2,1H3,(H,22,24)(H,23,25)

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Potential Energy
Epot(MMFF94)=83.9889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.321 g/mol  logS: -7.40324  SlogP: 6.199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129731  Sterimol/B1: 2.47451  Sterimol/B2: 2.85472  Sterimol/B3: 3.10737
  Sterimol/B4: 8.50753  Sterimol/L: 20.4522 
 
 Surface and Volume Properties
  Accessible surface: 648.126  Positive charged surface: 315.361  Negative charged surface: 327.577  Volume: 349.75
  Hydrophobic surface: 553.576  Hydrophilic surface: 94.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.