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ASINEX-ZINC00933184

 MMsINC code: MMs00225750
Type: Neutral
Formula: C21H30N2O4S3
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)NC(CC)C)cc1)C1CCCCC1
InChI:   InChI=1/C21H30N2O4S3/c1-3-17(2)22-29(24,25)20-11-13-21(14-12-20)30(26,27)23(16-19-10-7-15-28-19)18-8-5-4-6-9-18/h7,10-15,17-18,22H,3-6,8-9,16H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.679 g/mol  logS: -5.03832  SlogP: 4.6149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11488  Sterimol/B1: 2.41159  Sterimol/B2: 4.14086  Sterimol/B3: 5.79476
  Sterimol/B4: 8.41242  Sterimol/L: 17.0504 
 
 Surface and Volume Properties
  Accessible surface: 664.042  Positive charged surface: 393.918  Negative charged surface: 270.124  Volume: 421.875
  Hydrophobic surface: 493.075  Hydrophilic surface: 170.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.