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CHEMDIV-ZINC04571150

 MMsINC code: MMs00938056
Type: Neutral
Formula: C21H32N2O3S
SMILES:   s1cccc1CC(=O)N(CC1OCCC1)C(CC)(C(=O)NC1CCCC1)C
InChI:   InChI=1/C21H32N2O3S/c1-3-21(2,20(25)22-16-8-4-5-9-16)23(15-17-10-6-12-26-17)19(24)14-18-11-7-13-27-18/h7,11,13,16-17H,3-6,8-10,12,14-15H2,1-2H3,(H,22,25)/t17-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=113.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.564 g/mol  logS: -3.97286  SlogP: 3.52567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133412  Sterimol/B1: 2.06359  Sterimol/B2: 2.38004  Sterimol/B3: 5.78075
  Sterimol/B4: 9.05582  Sterimol/L: 16.7951 
 
 Surface and Volume Properties
  Accessible surface: 639.412  Positive charged surface: 424.79  Negative charged surface: 214.621  Volume: 389.25
  Hydrophobic surface: 583.598  Hydrophilic surface: 55.814
 
 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.