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ENAMINE-ZINC07016102

 MMsINC code: MMs01720872
Type: Neutral
Formula: C16H17N3O4S
SMILES:   S1(=O)(=O)N=C2N(CC1)C=CC=C2C(=O)Nc1cc(ccc1OC)C
InChI:   InChI=1/C16H17N3O4S/c1-11-5-6-14(23-2)13(10-11)17-16(20)12-4-3-7-19-8-9-24(21,22)18-15(12)19/h3-7,10H,8-9H2,1-2H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.395 g/mol  logS: -3.58137  SlogP: 1.43972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193839  Sterimol/B1: 1.969  Sterimol/B2: 2.73586  Sterimol/B3: 3.7998
  Sterimol/B4: 8.86022  Sterimol/L: 14.7884 
 
 Surface and Volume Properties
  Accessible surface: 562.626  Positive charged surface: 345.888  Negative charged surface: 216.738  Volume: 302.75
  Hydrophobic surface: 434.595  Hydrophilic surface: 128.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.