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ENAMINE-ZINC03364640

 MMsINC code: MMs01397829
Type: Neutral
Formula: C18H18N2O4S
SMILES:   s1cccc1CNC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1
InChI:   InChI=1/C18H18N2O4S/c21-16(19-11-15-3-2-10-25-15)12-24-18(23)13-5-7-14(8-6-13)20-9-1-4-17(20)22/h2-3,5-8,10H,1,4,9,11-12H2,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.418 g/mol  logS: -3.84238  SlogP: 2.6145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141949  Sterimol/B1: 2.74538  Sterimol/B2: 4.17609  Sterimol/B3: 4.45656
  Sterimol/B4: 4.46637  Sterimol/L: 21.8765 
 
 Surface and Volume Properties
  Accessible surface: 638.19  Positive charged surface: 369.997  Negative charged surface: 268.193  Volume: 327.75
  Hydrophobic surface: 502.795  Hydrophilic surface: 135.395
 
 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.