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IBS-ZINC02218198

 MMsINC code: MMs01806296
Type: Neutral
Formula: C16H20N4O2S
SMILES:   s1ccc(C)c1C1n2ncnc2N\C(=C\CC)\C1C(OCC)=O
InChI:   InChI=1/C16H20N4O2S/c1-4-6-11-12(15(21)22-5-2)13(14-10(3)7-8-23-14)20-16(19-11)17-9-18-20/h6-9,12-13H,4-5H2,1-3H3,(H,17,18,19)/b11-6+/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=67.6496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.428 g/mol  logS: -3.74528  SlogP: 3.23162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303655  Sterimol/B1: 2.20695  Sterimol/B2: 4.1516  Sterimol/B3: 5.17053
  Sterimol/B4: 9.12551  Sterimol/L: 13.6807 
 
 Surface and Volume Properties
  Accessible surface: 567.538  Positive charged surface: 376.941  Negative charged surface: 190.597  Volume: 312.25
  Hydrophobic surface: 395.617  Hydrophilic surface: 171.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.