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NIH-ZINC06530384

 MMsINC code: MMs02538937
Type: Neutral
Formula: C22H20N6O2S2
SMILES:   s1ccnc1NC(=O)CSc1nnc(n1-c1cc(ccc1)C)CNC(=O)c1ccccc1
InChI:   InChI=1/C22H20N6O2S2/c1-15-6-5-9-17(12-15)28-18(13-24-20(30)16-7-3-2-4-8-16)26-27-22(28)32-14-19(29)25-21-23-10-11-31-21/h2-12H,13-14H2,1H3,(H,24,30)(H,23,25,29)

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Potential Energy
Epot(MMFF94)=101.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.574 g/mol  logS: -7.01196  SlogP: 3.95942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103699  Sterimol/B1: 2.33135  Sterimol/B2: 3.04237  Sterimol/B3: 6.85922
  Sterimol/B4: 7.78882  Sterimol/L: 22.0058 
 
 Surface and Volume Properties
  Accessible surface: 765.518  Positive charged surface: 423.316  Negative charged surface: 342.202  Volume: 416.875
  Hydrophobic surface: 575.958  Hydrophilic surface: 189.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.