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OTAVA-ZINC05034696

 MMsINC code: MMs02588839
Type: Neutral
Formula: C21H20N6OS
SMILES:   s1c(cnc1NC(=O)c1ccc(-n2nnnc2)cc1)Cc1ccc(cc1)C(C)C
InChI:   InChI=1/C21H20N6OS/c1-14(2)16-5-3-15(4-6-16)11-19-12-22-21(29-19)24-20(28)17-7-9-18(10-8-17)27-13-23-25-26-27/h3-10,12-14H,11H2,1-2H3,(H,22,24,28)

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Potential Energy
Epot(MMFF94)=93.6963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.498 g/mol  logS: -5.9549  SlogP: 4.08527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503141  Sterimol/B1: 3.81615  Sterimol/B2: 3.92236  Sterimol/B3: 4.2173
  Sterimol/B4: 6.28228  Sterimol/L: 22.0623 
 
 Surface and Volume Properties
  Accessible surface: 692.427  Positive charged surface: 374.883  Negative charged surface: 282.796  Volume: 378.125
  Hydrophobic surface: 541.117  Hydrophilic surface: 151.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.