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IBS-ZINC02410146

 MMsINC code: MMs01854934
Type: Neutral
Formula: C21H21N5S
SMILES:   s1c2c(ncnc2NCc2cccnc2)c2c3c(CCC3)c(nc12)C(C)C
InChI:   InChI=1/C21H21N5S/c1-12(2)17-15-7-3-6-14(15)16-18-19(27-21(16)26-17)20(25-11-24-18)23-10-13-5-4-8-22-9-13/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.5 g/mol  logS: -5.49199  SlogP: 5.12504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422699  Sterimol/B1: 2.18684  Sterimol/B2: 2.39998  Sterimol/B3: 4.96222
  Sterimol/B4: 8.75706  Sterimol/L: 17.1882 
 
 Surface and Volume Properties
  Accessible surface: 651.315  Positive charged surface: 467.407  Negative charged surface: 178.373  Volume: 360.75
  Hydrophobic surface: 508.41  Hydrophilic surface: 142.905
 
 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.