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CHEMDIV-ZINC06737171

 MMsINC code: MMs01005360
Type: Ionized
Formula: C19H20ClN4OS+
SMILES:   Clc1ccc(NC(=O)c2sc3nc4CC[NH+](Cc4cc3c2N)CC)cc1
InChI:   InChI=1/C19H19ClN4OS/c1-2-24-8-7-15-11(10-24)9-14-16(21)17(26-19(14)23-15)18(25)22-13-5-3-12(20)4-6-13/h3-6,9H,2,7-8,10,21H2,1H3,(H,22,25)/p+1

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Potential Energy
Epot(MMFF94)=47.8724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.915 g/mol  logS: -5.48081  SlogP: 3.01147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103162  Sterimol/B1: 2.54963  Sterimol/B2: 3.54468  Sterimol/B3: 3.7069
  Sterimol/B4: 5.71588  Sterimol/L: 21.8855 
 
 Surface and Volume Properties
  Accessible surface: 632.984  Positive charged surface: 368.949  Negative charged surface: 258.889  Volume: 351.625
  Hydrophobic surface: 488.71  Hydrophilic surface: 144.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01005359
CHEMDIV-ZINC06737171