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ENAMINE-ZINC03298774

 MMsINC code: MMs01357365
Type: Neutral
Formula: C18H18N4O4S
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)CO\N=C\C(=O)Nc1ccccc1OC
InChI:   InChI=1/C18H18N4O4S/c1-10-11(2)27-18-16(10)17(24)21-14(22-18)9-26-19-8-15(23)20-12-6-4-5-7-13(12)25-3/h4-8H,9H2,1-3H3,(H,20,23)(H,21,22,24)/b19-8+

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Potential Energy
Epot(MMFF94)=105.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.432 g/mol  logS: -4.93723  SlogP: 2.78804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105048  Sterimol/B1: 2.89336  Sterimol/B2: 3.02074  Sterimol/B3: 4.11657
  Sterimol/B4: 5.66761  Sterimol/L: 20.8485 
 
 Surface and Volume Properties
  Accessible surface: 670.406  Positive charged surface: 426.612  Negative charged surface: 243.794  Volume: 346.375
  Hydrophobic surface: 496.8  Hydrophilic surface: 173.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01357366
ENAMINE-ZINC03298774