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ASINEX-ZINC00722336

 MMsINC code: MMs00153456
Type: Neutral
Formula: C23H22N2O3S
SMILES:   s1c2c(CCC2)c(C(=O)Nc2ccc(OC)cc2)c1NC(=O)Cc1ccccc1
InChI:   InChI=1/C23H22N2O3S/c1-28-17-12-10-16(11-13-17)24-22(27)21-18-8-5-9-19(18)29-23(21)25-20(26)14-15-6-3-2-4-7-15/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -5.97531  SlogP: 4.67881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663899  Sterimol/B1: 2.13191  Sterimol/B2: 2.86773  Sterimol/B3: 4.55301
  Sterimol/B4: 12.0684  Sterimol/L: 18.3299 
 
 Surface and Volume Properties
  Accessible surface: 702.149  Positive charged surface: 458.715  Negative charged surface: 243.434  Volume: 385.625
  Hydrophobic surface: 629.88  Hydrophilic surface: 72.269
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.