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ENAMINE-ZINC06650972

 MMsINC code: MMs01691813
Type: Tautomer
Formula: C11H16N4O4S
SMILES:   S=C1NC(=O)/C(=C\NCC(=O)NC)/C(=O)N1CCOC
InChI:   InChI=1/C11H16N4O4S/c1-12-8(16)6-13-5-7-9(17)14-11(20)15(10(7)18)3-4-19-2/h5,13H,3-4,6H2,1-2H3,(H,12,16)(H,14,17,20)/b7-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.339 g/mol  logS: -2.03939  SlogP: -1.9044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446524  Sterimol/B1: 3.12303  Sterimol/B2: 3.89019  Sterimol/B3: 4.63524
  Sterimol/B4: 5.53078  Sterimol/L: 16.4276 
 
 Surface and Volume Properties
  Accessible surface: 532.816  Positive charged surface: 391.178  Negative charged surface: 141.638  Volume: 263.125
  Hydrophobic surface: 312.369  Hydrophilic surface: 220.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01691812
ENAMINE-ZINC06650972