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CHEMDIV-ZINC06737157

 MMsINC code: MMs01005332
Type: Ionized
Formula: C20H22ClN4OS+
SMILES:   Clc1cccc(NC(=O)c2sc3nc4CC[NH+](Cc4cc3c2N)CC)c1C
InChI:   InChI=1/C20H21ClN4OS/c1-3-25-8-7-16-12(10-25)9-13-17(22)18(27-20(13)24-16)19(26)23-15-6-4-5-14(21)11(15)2/h4-6,9H,3,7-8,10,22H2,1-2H3,(H,23,26)/p+1

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Potential Energy
Epot(MMFF94)=54.3159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.942 g/mol  logS: -5.64128  SlogP: 3.31989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109431  Sterimol/B1: 2.54657  Sterimol/B2: 3.74093  Sterimol/B3: 3.90516
  Sterimol/B4: 5.71123  Sterimol/L: 20.7585 
 
 Surface and Volume Properties
  Accessible surface: 650.345  Positive charged surface: 391.422  Negative charged surface: 253.378  Volume: 369.5
  Hydrophobic surface: 508.966  Hydrophilic surface: 141.379
 
 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:


MMs01005331
CHEMDIV-ZINC06737157