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COMGENEX-ZINC04711149

 MMsINC code: MMs01154184
Type: Neutral
Formula: C18H24N4O3S
SMILES:   s1cc(nc1CN(CCOC)C(=O)Nc1ccccc1)C(=O)NC(C)C
InChI:   InChI=1/C18H24N4O3S/c1-13(2)19-17(23)15-12-26-16(21-15)11-22(9-10-25-3)18(24)20-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3,(H,19,23)(H,20,24)

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Potential Energy
Epot(MMFF94)=53.0985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.481 g/mol  logS: -2.88766  SlogP: 3.2282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836563  Sterimol/B1: 3.25546  Sterimol/B2: 4.20327  Sterimol/B3: 5.15685
  Sterimol/B4: 8.11306  Sterimol/L: 16.6006 
 
 Surface and Volume Properties
  Accessible surface: 673.067  Positive charged surface: 454.158  Negative charged surface: 218.908  Volume: 359.75
  Hydrophobic surface: 561.366  Hydrophilic surface: 111.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.