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PUBCHEM-ZINC01454000

 MMsINC code: MMs02807280
Type: Neutral
Formula: C23H22N4O2S
SMILES:   S1\C(=N\N=C\c2ccncc2)\N(Cc2occc2)C(=O)C1Cc1ccc(cc1)CC
InChI:   InChI=1/C23H22N4O2S/c1-2-17-5-7-18(8-6-17)14-21-22(28)27(16-20-4-3-13-29-20)23(30-21)26-25-15-19-9-11-24-12-10-19/h3-13,15,21H,2,14,16H2,1H3/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)=66.273 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: 0.078762  Sterimol/B1: 3.36843  Sterimol/B2: 4.8642  Sterimol/B3: 6.19105
  Sterimol/B4: 8.67174  Sterimol/L: 16.9898 
 
 Surface and Volume Properties
  Accessible surface: 723.445  Positive charged surface: 448.271  Negative charged surface: 275.174  Volume: 400.375
  Hydrophobic surface: 586.415  Hydrophilic surface: 137.03
 
 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.