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PUBCHEM-ZINC03184771

 MMsINC code: MMs03005951
Type: Neutral
Formula: C26H27N4PS
SMILES:   S=P\1(Nc2ccc(cc2)C)N(N=C/C/1=C\1/N(c2c(cccc2)C/1(C)C)C)c1ccc
cc1
InChI:   InChI=1/C26H27N4PS/c1-19-14-16-20(17-15-19)28-31(32)24(18-27-30(31)21-10-6-5-7-11-21)25-26(2,3)22-12-8-9-13-23(22)29(25)4/h5-18H,1-4H3,(H,28,32)/b25-24-/t31-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.57 g/mol  logS: -7.09993  SlogP: 6.86162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220806  Sterimol/B1: 2.17722  Sterimol/B2: 3.39217  Sterimol/B3: 5.46118
  Sterimol/B4: 9.92983  Sterimol/L: 17.504 
 
 Surface and Volume Properties
  Accessible surface: 699.041  Positive charged surface: 407.32  Negative charged surface: 291.72  Volume: 442.625
  Hydrophobic surface: 596.976  Hydrophilic surface: 102.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.