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IBS-ZINC05072427

 MMsINC code: MMs01921413
Type: Neutral
Formula: C20H20ClN3OS2
SMILES:   Clc1cc(cc(C)c1NC(=O)CSc1ncnc2sc3CCCCc3c12)C
InChI:   InChI=1/C20H20ClN3OS2/c1-11-7-12(2)18(14(21)8-11)24-16(25)9-26-19-17-13-5-3-4-6-15(13)27-20(17)23-10-22-19/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=100.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.985 g/mol  logS: -8.33925  SlogP: 5.57108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575909  Sterimol/B1: 3.21216  Sterimol/B2: 4.54317  Sterimol/B3: 4.94547
  Sterimol/B4: 8.15502  Sterimol/L: 18.4895 
 
 Surface and Volume Properties
  Accessible surface: 662.876  Positive charged surface: 395.669  Negative charged surface: 261.723  Volume: 375.25
  Hydrophobic surface: 541.872  Hydrophilic surface: 121.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.