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ENAMINE-ZINC03472734

 MMsINC code: MMs01461983
Type: Neutral
Formula: C17H18N2O4S
SMILES:   s1cc(cc1)CC(OCC(=O)Nc1ccc(cc1)C(=O)N(C)C)=O
InChI:   InChI=1/C17H18N2O4S/c1-19(2)17(22)13-3-5-14(6-4-13)18-15(20)10-23-16(21)9-12-7-8-24-11-12/h3-8,11H,9-10H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.407 g/mol  logS: -3.5184  SlogP: 2.17427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0248435  Sterimol/B1: 2.81338  Sterimol/B2: 2.98062  Sterimol/B3: 3.55723
  Sterimol/B4: 5.80462  Sterimol/L: 20.9996 
 
 Surface and Volume Properties
  Accessible surface: 622.035  Positive charged surface: 387.959  Negative charged surface: 234.076  Volume: 316.125
  Hydrophobic surface: 503.988  Hydrophilic surface: 118.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.