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ASINEX-ZINC02904103

 MMsINC code: MMs00280789
Type: Neutral
Formula: C23H22N2O3S
SMILES:   s1c2c(CCCC2)c(C(=O)Nc2ccc(OC)cc2)c1NC(=O)c1ccccc1
InChI:   InChI=1/C23H22N2O3S/c1-28-17-13-11-16(12-14-17)24-22(27)20-18-9-5-6-10-19(18)29-23(20)25-21(26)15-7-3-2-4-8-15/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -6.42906  SlogP: 5.14004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541718  Sterimol/B1: 2.45041  Sterimol/B2: 2.48433  Sterimol/B3: 4.51511
  Sterimol/B4: 12.4602  Sterimol/L: 16.5 
 
 Surface and Volume Properties
  Accessible surface: 680.992  Positive charged surface: 426.991  Negative charged surface: 254.002  Volume: 383.5
  Hydrophobic surface: 606.279  Hydrophilic surface: 74.713
 
 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.