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CHEMBRIDGE-ZINC01070364

 MMsINC code: MMs00658028
Type: Neutral
Formula: C22H17ClN4O3S
SMILES:   Clc1cnc(SC)nc1C(=O)Nc1c2c(oc1C(=O)Nc1ccc(cc1)C)cccc2
InChI:   InChI=1/C22H17ClN4O3S/c1-12-7-9-13(10-8-12)25-21(29)19-17(14-5-3-4-6-16(14)30-19)26-20(28)18-15(23)11-24-22(27-18)31-2/h3-11H,1-2H3,(H,25,29)(H,26,28)

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Potential Energy
Epot(MMFF94)=110.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.922 g/mol  logS: -8.81024  SlogP: 5.41112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308333  Sterimol/B1: 3.06296  Sterimol/B2: 3.65561  Sterimol/B3: 6.74708
  Sterimol/B4: 9.95893  Sterimol/L: 16.9525 
 
 Surface and Volume Properties
  Accessible surface: 719.072  Positive charged surface: 397.006  Negative charged surface: 316.943  Volume: 393.375
  Hydrophobic surface: 580.117  Hydrophilic surface: 138.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.