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ENAMINE-ZINC03316798

 MMsINC code: MMs01367439
Type: Neutral
Formula: C13H17NO3S
SMILES:   s1ccc(C)c1C(OCC(=O)NC1CCCC1)=O
InChI:   InChI=1/C13H17NO3S/c1-9-6-7-18-12(9)13(16)17-8-11(15)14-10-4-2-3-5-10/h6-7,10H,2-5,8H2,1H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.349 g/mol  logS: -2.86224  SlogP: 2.27212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369331  Sterimol/B1: 1.969  Sterimol/B2: 3.17639  Sterimol/B3: 3.8195
  Sterimol/B4: 6.04074  Sterimol/L: 16.5199 
 
 Surface and Volume Properties
  Accessible surface: 517.634  Positive charged surface: 320.457  Negative charged surface: 197.176  Volume: 252.625
  Hydrophobic surface: 442.294  Hydrophilic surface: 75.34
 
 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.