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PUBCHEM-ZINC00963609

 MMsINC code: MMs02745500
Type: Neutral
Formula: C18H18N4O3S
SMILES:   s1cc(nc1CN(C(=O)Nc1cc(ccc1)C#N)C1CC1)C(OCC)=O
InChI:   InChI=1/C18H18N4O3S/c1-2-25-17(23)15-11-26-16(21-15)10-22(14-6-7-14)18(24)20-13-5-3-4-12(8-13)9-19/h3-5,8,11,14H,2,6-7,10H2,1H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=77.9149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.433 g/mol  logS: -3.55672  SlogP: 3.65438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115852  Sterimol/B1: 3.05553  Sterimol/B2: 3.64401  Sterimol/B3: 5.18477
  Sterimol/B4: 9.14595  Sterimol/L: 14.8012 
 
 Surface and Volume Properties
  Accessible surface: 652.849  Positive charged surface: 387.294  Negative charged surface: 265.555  Volume: 339.625
  Hydrophobic surface: 438.331  Hydrophilic surface: 214.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.