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CHEMBLOCK-ZINC04745238

 MMsINC code: MMs00576241
Type: Neutral
Formula: C21H29N6PS
SMILES:   S=P1(N=C(N2CCCCC2)c2c(n(nc2C)-c2ccccc2)N1)N1CCCCC1
InChI:   InChI=1/C21H29N6PS/c1-17-19-20(25-13-7-3-8-14-25)23-28(29,26-15-9-4-10-16-26)24-21(19)27(22-17)18-11-5-2-6-12-18/h2,5-6,11-12H,3-4,7-10,13-16H2,1H3,(H,23,24,29)/t28-/m1/s1

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Potential Energy
Epot(MMFF94)=105.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.545 g/mol  logS: -4.33209  SlogP: 4.54912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124076  Sterimol/B1: 2.24953  Sterimol/B2: 4.37982  Sterimol/B3: 4.64821
  Sterimol/B4: 11.4769  Sterimol/L: 15.8877 
 
 Surface and Volume Properties
  Accessible surface: 678.592  Positive charged surface: 439.834  Negative charged surface: 238.758  Volume: 404.25
  Hydrophobic surface: 592.484  Hydrophilic surface: 86.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.