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ENAMINE-ZINC05716464

 MMsINC code: MMs01637047
Type: Neutral
Formula: C22H32N2O2S
SMILES:   s1cccc1C(N1CCOCC1)CNC(=O)CC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C22H32N2O2S/c25-21(14-22-11-16-8-17(12-22)10-18(9-16)13-22)23-15-19(20-2-1-7-27-20)24-3-5-26-6-4-24/h1-2,7,16-19H,3-6,8-15H2,(H,23,25)/t16-,17+,18-,19-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=106.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.576 g/mol  logS: -6.06704  SlogP: 3.9396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100784  Sterimol/B1: 2.45049  Sterimol/B2: 3.80374  Sterimol/B3: 4.03779
  Sterimol/B4: 9.48061  Sterimol/L: 15.8313 
 
 Surface and Volume Properties
  Accessible surface: 635.951  Positive charged surface: 488.701  Negative charged surface: 147.249  Volume: 382.625
  Hydrophobic surface: 608.603  Hydrophilic surface: 27.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs01637048
ENAMINE-ZINC05716464