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CHEMDIV-ZINC04128456

 MMsINC code: MMs00928372
Type: Neutral
Formula: C22H34N2O3S
SMILES:   s1cccc1CC(=O)N(CC1OCCC1)C(CC)(C(=O)NC1CCCCC1)C
InChI:   InChI=1/C22H34N2O3S/c1-3-22(2,21(26)23-17-9-5-4-6-10-17)24(16-18-11-7-13-27-18)20(25)15-19-12-8-14-28-19/h8,12,14,17-18H,3-7,9-11,13,15-16H2,1-2H3,(H,23,26)/t18-,22+/m1/s1

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Potential Energy
Epot(MMFF94)=161.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.591 g/mol  logS: -4.48808  SlogP: 3.91577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.425714  Sterimol/B1: 2.36291  Sterimol/B2: 5.77164  Sterimol/B3: 7.405
  Sterimol/B4: 7.70283  Sterimol/L: 13.5351 
 
 Surface and Volume Properties
  Accessible surface: 643.865  Positive charged surface: 457.951  Negative charged surface: 185.914  Volume: 403.125
  Hydrophobic surface: 596.1  Hydrophilic surface: 47.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.