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PUBCHEM-ZINC06520183

 MMsINC code: MMs03778696
Type: Neutral
Formula: C18H19N5O3S
SMILES:   S(C=1N(COCCN(CC#N)CC#N)C(=O)NC(=O)C=1C)c1ccccc1
InChI:   InChI=1/C18H19N5O3S/c1-14-16(24)21-18(25)23(17(14)27-15-5-3-2-4-6-15)13-26-12-11-22(9-7-19)10-8-20/h2-6H,9-13H2,1H3,(H,21,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.448 g/mol  logS: -3.99528  SlogP: 1.88527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154545  Sterimol/B1: 2.29638  Sterimol/B2: 3.47778  Sterimol/B3: 6.53462
  Sterimol/B4: 7.31501  Sterimol/L: 15.935 
 
 Surface and Volume Properties
  Accessible surface: 602.723  Positive charged surface: 354.035  Negative charged surface: 248.689  Volume: 350
  Hydrophobic surface: 339.456  Hydrophilic surface: 263.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.