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ASINEX-ZINC01188687

 MMsINC code: MMs00230463
Type: Neutral
Formula: C21H20N2O3S2
SMILES:   s1c2c(CCCC2)c(C(=O)Nc2ccc(OC)cc2)c1NC(=O)c1sccc1
InChI:   InChI=1/C21H20N2O3S2/c1-26-14-10-8-13(9-11-14)22-20(25)18-15-5-2-3-6-16(15)28-21(18)23-19(24)17-7-4-12-27-17/h4,7-12H,2-3,5-6H2,1H3,(H,22,25)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -6.23573  SlogP: 5.20154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553772  Sterimol/B1: 2.45013  Sterimol/B2: 3.66832  Sterimol/B3: 4.51792
  Sterimol/B4: 11.1712  Sterimol/L: 16.6725 
 
 Surface and Volume Properties
  Accessible surface: 662.643  Positive charged surface: 399.185  Negative charged surface: 263.458  Volume: 372.875
  Hydrophobic surface: 585.775  Hydrophilic surface: 76.868
 
 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.