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PUBCHEM-ZINC01454007

 MMsINC code: MMs02807282
Type: Neutral
Formula: C23H22N4O2S
SMILES:   S1\C(=N\N=C\c2cccnc2)\N(Cc2occc2)C(=O)C1Cc1ccc(cc1)CC
InChI:   InChI=1/C23H22N4O2S/c1-2-17-7-9-18(10-8-17)13-21-22(28)27(16-20-6-4-12-29-20)23(30-21)26-25-15-19-5-3-11-24-14-19/h3-12,14-15,21H,2,13,16H2,1H3/b25-15+,26-23-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -6.42286  SlogP: 4.58014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779252  Sterimol/B1: 3.37735  Sterimol/B2: 4.85651  Sterimol/B3: 6.46469
  Sterimol/B4: 9.01437  Sterimol/L: 17.0522 
 
 Surface and Volume Properties
  Accessible surface: 720.778  Positive charged surface: 449.595  Negative charged surface: 271.183  Volume: 400.625
  Hydrophobic surface: 583.915  Hydrophilic surface: 136.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.