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MAYBRIDGE-ZINC04300714

 MMsINC code: MMs02164001
Type: Neutral
Formula: C18H18N4O5S
SMILES:   s1cc(nc1NC=C(C(OCC)=O)C(OCC)=O)C=1C=C(C#N)C(=O)NC=1C
InChI:   InChI=1/C18H18N4O5S/c1-4-26-16(24)13(17(25)27-5-2)8-20-18-22-14(9-28-18)12-6-11(7-19)15(23)21-10(12)3/h6,8-9H,4-5H2,1-3H3,(H,20,22)(H,21,23)

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Potential Energy
Epot(MMFF94)=71.0502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.431 g/mol  logS: -4.33462  SlogP: 1.87588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00755418  Sterimol/B1: 2.39298  Sterimol/B2: 2.57111  Sterimol/B3: 2.74761
  Sterimol/B4: 7.88874  Sterimol/L: 20.8745 
 
 Surface and Volume Properties
  Accessible surface: 666.376  Positive charged surface: 388.02  Negative charged surface: 278.356  Volume: 355.625
  Hydrophobic surface: 395.636  Hydrophilic surface: 270.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.