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ENAMINE-ZINC06936835

 MMsINC code: MMs01713633
Type: Neutral
Formula: C17H19N3O4S
SMILES:   s1ccc(C)c1C1C2=C(NC(C)=C1C(OC)=O)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C17H19N3O4S/c1-8-6-7-25-13(8)11-10(16(22)24-5)9(2)18-14-12(11)15(21)20(4)17(23)19(14)3/h6-7,11,18H,1-5H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.422 g/mol  logS: -3.14876  SlogP: 1.92572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20154  Sterimol/B1: 2.56359  Sterimol/B2: 3.09296  Sterimol/B3: 6.11457
  Sterimol/B4: 8.44782  Sterimol/L: 13.2185 
 
 Surface and Volume Properties
  Accessible surface: 556.705  Positive charged surface: 391.599  Negative charged surface: 165.106  Volume: 322.625
  Hydrophobic surface: 469.68  Hydrophilic surface: 87.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.