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ENAMINE-ZINC03268780

 MMsINC code: MMs01341227
Type: Tautomer
Formula: C16H19N3O3S2
SMILES:   s1c2N=C(S\C(=C(\O)/NC)\C(=O)C)N(CC=C)C(=O)c2cc1CC
InChI:   InChI=1/C16H19N3O3S2/c1-5-7-19-15(22)11-8-10(6-2)23-14(11)18-16(19)24-12(9(3)20)13(21)17-4/h5,8,17,21H,1,6-7H2,2-4H3/b13-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.478 g/mol  logS: -4.51676  SlogP: 3.20847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.180043  Sterimol/B1: 2.24381  Sterimol/B2: 2.57554  Sterimol/B3: 6.52668
  Sterimol/B4: 9.71423  Sterimol/L: 15.0454 
 
 Surface and Volume Properties
  Accessible surface: 604.289  Positive charged surface: 375.495  Negative charged surface: 228.794  Volume: 329.125
  Hydrophobic surface: 402.679  Hydrophilic surface: 201.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01341224
ENAMINE-ZINC03268780