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CHEMBLOCK-ZINC04623274

 MMsINC code: MMs00563615
Type: Ionized
Formula: C20H22ClN4OS+
SMILES:   Clc1ccc(NC(=O)c2sc3nc4CC[NH+](Cc4cc3c2N)C(C)C)cc1
InChI:   InChI=1/C20H21ClN4OS/c1-11(2)25-8-7-16-12(10-25)9-15-17(22)18(27-20(15)24-16)19(26)23-14-5-3-13(21)4-6-14/h3-6,9,11H,7-8,10,22H2,1-2H3,(H,23,26)/p+1

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Potential Energy
Epot(MMFF94)=53.4491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.942 g/mol  logS: -5.80802  SlogP: 3.39997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181356  Sterimol/B1: 2.49862  Sterimol/B2: 3.62317  Sterimol/B3: 4.61187
  Sterimol/B4: 5.64222  Sterimol/L: 21.8442 
 
 Surface and Volume Properties
  Accessible surface: 657.778  Positive charged surface: 375.884  Negative charged surface: 276.406  Volume: 369.125
  Hydrophobic surface: 505.367  Hydrophilic surface: 152.411
 
 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:


MMs00563614
CHEMBLOCK-ZINC04623274