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ENAMINE-ZINC06509305

 MMsINC code: MMs01665680
Type: Neutral
Formula: C18H19NO3S
SMILES:   s1c2CCCc2cc1C(=O)NC(Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C18H19NO3S/c1-22-18(21)14(10-12-6-3-2-4-7-12)19-17(20)16-11-13-8-5-9-15(13)23-16/h2-4,6-7,11,14H,5,8-10H2,1H3,(H,19,20)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.42 g/mol  logS: -4.14881  SlogP: 2.75081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833991  Sterimol/B1: 2.09313  Sterimol/B2: 3.49157  Sterimol/B3: 3.86118
  Sterimol/B4: 10.838  Sterimol/L: 15.0111 
 
 Surface and Volume Properties
  Accessible surface: 591.495  Positive charged surface: 385.335  Negative charged surface: 206.16  Volume: 313.5
  Hydrophobic surface: 529.517  Hydrophilic surface: 61.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.