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CHEMBRIDGE-ZINC00653257

 MMsINC code: MMs00638033
Type: Neutral
Formula: C25H23N4PS3
SMILES:   S(Cc1ccccc1)C1=NP(SCc2ccccc2)(=S)Nc2n(nc(c12)C)-c1ccccc1
InChI:   InChI=1/C25H23N4PS3/c1-19-23-24(29(26-19)22-15-9-4-10-16-22)27-30(31,33-18-21-13-7-3-8-14-21)28-25(23)32-17-20-11-5-2-6-12-20/h2-16H,17-18H2,1H3,(H,27,28,31)/t30-/m0/s1

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Potential Energy
Epot(MMFF94)=142.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.659 g/mol  logS: -9.00313  SlogP: 7.97692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782968  Sterimol/B1: 2.72198  Sterimol/B2: 3.70823  Sterimol/B3: 5.52044
  Sterimol/B4: 11.2814  Sterimol/L: 18.7074 
 
 Surface and Volume Properties
  Accessible surface: 767.458  Positive charged surface: 396.749  Negative charged surface: 370.709  Volume: 465
  Hydrophobic surface: 633.632  Hydrophilic surface: 133.826
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.