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OTAVA-ZINC05318436

 MMsINC code: MMs02591986
Type: Neutral
Formula: C20H20ClN3O3S
SMILES:   Clc1cc(OC)c(NC(=O)CN2C=Nc3sc4CCCCc4c3C2=O)cc1C
InChI:   InChI=1/C20H20ClN3O3S/c1-11-7-14(15(27-2)8-13(11)21)23-17(25)9-24-10-22-19-18(20(24)26)12-5-3-4-6-16(12)28-19/h7-8,10H,3-6,9H2,1-2H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.917 g/mol  logS: -5.97713  SlogP: 4.35156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547927  Sterimol/B1: 2.08725  Sterimol/B2: 3.72219  Sterimol/B3: 4.42063
  Sterimol/B4: 8.2219  Sterimol/L: 17.8108 
 
 Surface and Volume Properties
  Accessible surface: 658.095  Positive charged surface: 424.647  Negative charged surface: 233.448  Volume: 366.75
  Hydrophobic surface: 553.284  Hydrophilic surface: 104.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.