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CHEMDIV-ZINC06739390

 MMsINC code: MMs01007766
Type: Neutral
Formula: C23H19N3O2S
SMILES:   s1c-2c(cc1C(=O)NCCc1c3c([nH]c1)cccc3)C(=O)Nc1c-2cc(cc1)C
InChI:   InChI=1/C23H19N3O2S/c1-13-6-7-19-16(10-13)21-17(22(27)26-19)11-20(29-21)23(28)24-9-8-14-12-25-18-5-3-2-4-15(14)18/h2-7,10-12,25H,8-9H2,1H3,(H,24,28)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.49 g/mol  logS: -6.65054  SlogP: 4.74299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453517  Sterimol/B1: 1.98891  Sterimol/B2: 4.64124  Sterimol/B3: 4.77664
  Sterimol/B4: 9.11119  Sterimol/L: 20.4173 
 
 Surface and Volume Properties
  Accessible surface: 673.268  Positive charged surface: 367.716  Negative charged surface: 301.02  Volume: 373.125
  Hydrophobic surface: 510.488  Hydrophilic surface: 162.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.