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PUBCHEM-ZINC00625438

 MMsINC code: MMs02715084
Type: Neutral
Formula: C23H24N4O2S
SMILES:   S(CC(=O)Nc1ccccc1)C1=N\C(=C\c2ccc(N(C)C)cc2)\C(=O)N1CC=C
InChI:   InChI=1/C23H24N4O2S/c1-4-14-27-22(29)20(15-17-10-12-19(13-11-17)26(2)3)25-23(27)30-16-21(28)24-18-8-6-5-7-9-18/h4-13,15H,1,14,16H2,2-3H3,(H,24,28)/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.537 g/mol  logS: -6.09522  SlogP: 3.8496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184173  Sterimol/B1: 2.52099  Sterimol/B2: 4.42942  Sterimol/B3: 5.17812
  Sterimol/B4: 6.28213  Sterimol/L: 22.9473 
 
 Surface and Volume Properties
  Accessible surface: 740.591  Positive charged surface: 487.943  Negative charged surface: 252.648  Volume: 410.125
  Hydrophobic surface: 588.938  Hydrophilic surface: 151.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.