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ANALYTICONDISCOVERY-ZINC05412933

 MMsINC code: MMs00036609
Type: Neutral
Formula: C21H34N2O4S
SMILES:   S(=O)(=O)(N1CC(CC)C(CC1)CC(=O)NC(CC(C)C)CO)c1ccccc1
InChI:   InChI=1/C21H34N2O4S/c1-4-17-14-23(28(26,27)20-8-6-5-7-9-20)11-10-18(17)13-21(25)22-19(15-24)12-16(2)3/h5-9,16-19,24H,4,10-15H2,1-3H3,(H,22,25)/t17-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.579 g/mol  logS: -4.05551  SlogP: 2.6367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118128  Sterimol/B1: 2.2747  Sterimol/B2: 2.93088  Sterimol/B3: 6.75661
  Sterimol/B4: 6.95873  Sterimol/L: 16.995 
 
 Surface and Volume Properties
  Accessible surface: 663.655  Positive charged surface: 454.931  Negative charged surface: 208.724  Volume: 400.125
  Hydrophobic surface: 480.029  Hydrophilic surface: 183.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.