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ASINEX-ZINC00798941

 MMsINC code: MMs00169207
Type: Neutral
Formula: C23H23N3O3S
SMILES:   s1c2c(CCCC2)c(C(=O)NCc2cccnc2)c1NC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C23H23N3O3S/c1-29-17-10-8-16(9-11-17)21(27)26-23-20(18-6-2-3-7-19(18)30-23)22(28)25-14-15-5-4-12-24-13-15/h4-5,8-13H,2-3,6-7,14H2,1H3,(H,25,28)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -5.11496  SlogP: 4.47914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658007  Sterimol/B1: 3.56768  Sterimol/B2: 4.31334  Sterimol/B3: 5.73458
  Sterimol/B4: 8.23714  Sterimol/L: 17.8552 
 
 Surface and Volume Properties
  Accessible surface: 710.589  Positive charged surface: 480.151  Negative charged surface: 230.438  Volume: 397
  Hydrophobic surface: 611.544  Hydrophilic surface: 99.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.