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ENAMINE-ZINC07167119

 MMsINC code: MMs01724038
Type: Neutral
Formula: C17H21NO3S
SMILES:   s1cccc1\C=C\C(OCC(=O)NCCC=1CCCCC=1)=O
InChI:   InChI=1/C17H21NO3S/c19-16(18-11-10-14-5-2-1-3-6-14)13-21-17(20)9-8-15-7-4-12-22-15/h4-5,7-9,12H,1-3,6,10-11,13H2,(H,18,19)/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.425 g/mol  logS: -4.21902  SlogP: 3.3112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230078  Sterimol/B1: 3.41796  Sterimol/B2: 3.49488  Sterimol/B3: 3.62038
  Sterimol/B4: 4.59309  Sterimol/L: 21.6945 
 
 Surface and Volume Properties
  Accessible surface: 618.882  Positive charged surface: 376.672  Negative charged surface: 242.21  Volume: 311.625
  Hydrophobic surface: 510.503  Hydrophilic surface: 108.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.