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ENAMINE-ZINC03322284

 MMsINC code: MMs01370871
Type: Neutral
Formula: C23H21N4O3S+
SMILES:   Sc1n(c2[n+](cc(cc2)C(=O)N)c1C(=O)Nc1ccc(cc1)C)-c1ccc(OC)cc1
InChI:   InChI=1/C23H20N4O3S/c1-14-3-6-16(7-4-14)25-22(29)20-23(31)27(17-8-10-18(30-2)11-9-17)19-12-5-15(21(24)28)13-26(19)20/h3-13H,1-2H3,(H3-,24,25,28,29,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.512 g/mol  logS: -7.52934  SlogP: 3.17292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257041  Sterimol/B1: 2.78405  Sterimol/B2: 3.35276  Sterimol/B3: 4.08602
  Sterimol/B4: 9.60874  Sterimol/L: 20.5844 
 
 Surface and Volume Properties
  Accessible surface: 698.9  Positive charged surface: 428.362  Negative charged surface: 270.537  Volume: 396.875
  Hydrophobic surface: 492.894  Hydrophilic surface: 206.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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.