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CHEMBLOCK-ZINC04623274

 MMsINC code: MMs00563614
Type: Neutral
Formula: C20H21ClN4OS
SMILES:   Clc1ccc(NC(=O)c2sc3nc4CCN(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)

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Potential Energy
Epot(MMFF94)=92.0184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.934 g/mol  logS: -5.83241  SlogP: 4.81707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227241  Sterimol/B1: 2.46073  Sterimol/B2: 2.80585  Sterimol/B3: 4.72268
  Sterimol/B4: 5.90901  Sterimol/L: 21.2248 
 
 Surface and Volume Properties
  Accessible surface: 649.046  Positive charged surface: 360.303  Negative charged surface: 283.04  Volume: 362.5
  Hydrophobic surface: 505.931  Hydrophilic surface: 143.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00563615
CHEMBLOCK-ZINC04623274