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IBS-ZINC02405162

 MMsINC code: MMs01853269
Type: Neutral
Formula: C22H23N5S2
SMILES:   s1c2c(nc(SC)nc2NCc2cccnc2)c2c3c(CCC3)c(nc12)CCC
InChI:   InChI=1/C22H23N5S2/c1-3-6-16-14-8-4-9-15(14)17-18-19(29-21(17)25-16)20(27-22(26-18)28-2)24-12-13-7-5-10-23-11-13/h5,7,10-11H,3-4,6,8-9,12H2,1-2H3,(H,24,26,27)

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Potential Energy
Epot(MMFF94)=53.2954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.593 g/mol  logS: -7.42858  SlogP: 5.67601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330453  Sterimol/B1: 2.45519  Sterimol/B2: 2.87028  Sterimol/B3: 4.32615
  Sterimol/B4: 9.89737  Sterimol/L: 18.4212 
 
 Surface and Volume Properties
  Accessible surface: 701.638  Positive charged surface: 453.822  Negative charged surface: 242.498  Volume: 398.375
  Hydrophobic surface: 553.697  Hydrophilic surface: 147.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.