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IFLAB-ZINC02725131

 MMsINC code: MMs02003132
Type: Neutral
Formula: C23H19N3O2S
SMILES:   S1(=O)Cc2c(nn(-c3ccccc3)c2NC(=O)Cc2c3c(ccc2)cccc3)C1
InChI:   InChI=1/C23H19N3O2S/c27-22(13-17-9-6-8-16-7-4-5-12-19(16)17)24-23-20-14-29(28)15-21(20)25-26(23)18-10-2-1-3-11-18/h1-12H,13-15H2,(H,24,27)/t29-/m1/s1

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Potential Energy
Epot(MMFF94)=152.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.49 g/mol  logS: -6.26892  SlogP: 4.50177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151698  Sterimol/B1: 2.42956  Sterimol/B2: 3.79983  Sterimol/B3: 4.88021
  Sterimol/B4: 10.1576  Sterimol/L: 15.1671 
 
 Surface and Volume Properties
  Accessible surface: 651.329  Positive charged surface: 374.656  Negative charged surface: 268.719  Volume: 370.375
  Hydrophobic surface: 574.818  Hydrophilic surface: 76.511
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.