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ASINEX-ZINC01188218

 MMsINC code: MMs00230430
Type: Neutral
Formula: C23H23N3O2S
SMILES:   s1c2c(CCCCC2)c(C(=O)Nc2ccccc2C)c1NC(=O)c1ccncc1
InChI:   InChI=1/C23H23N3O2S/c1-15-7-5-6-9-18(15)25-22(28)20-17-8-3-2-4-10-19(17)29-23(20)26-21(27)16-11-13-24-14-12-16/h5-7,9,11-14H,2-4,8,10H2,1H3,(H,25,28)(H,26,27)

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Potential Energy
Epot(MMFF94)=120.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -5.79623  SlogP: 5.22496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967252  Sterimol/B1: 2.34099  Sterimol/B2: 3.98502  Sterimol/B3: 5.79183
  Sterimol/B4: 9.98457  Sterimol/L: 16.0471 
 
 Surface and Volume Properties
  Accessible surface: 664.461  Positive charged surface: 427.61  Negative charged surface: 236.851  Volume: 382.25
  Hydrophobic surface: 590.311  Hydrophilic surface: 74.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.