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CHEMDIV-ZINC06805013

 MMsINC code: MMs01032213
Type: Neutral
Formula: C23H20N4O2S
SMILES:   S(CC(=O)Nc1ccccc1C)C1=Nc2ncccc2C(=O)N1Cc1ccccc1
InChI:   InChI=1/C23H20N4O2S/c1-16-8-5-6-12-19(16)25-20(28)15-30-23-26-21-18(11-7-13-24-21)22(29)27(23)14-17-9-3-2-4-10-17/h2-13H,14-15H2,1H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=84.3467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.505 g/mol  logS: -6.11122  SlogP: 4.67182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687125  Sterimol/B1: 2.48945  Sterimol/B2: 5.28591  Sterimol/B3: 5.44195
  Sterimol/B4: 7.88562  Sterimol/L: 17.1986 
 
 Surface and Volume Properties
  Accessible surface: 689.327  Positive charged surface: 418.45  Negative charged surface: 270.877  Volume: 389.625
  Hydrophobic surface: 571.125  Hydrophilic surface: 118.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.