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ENAMINE-ZINC05017405

 MMsINC code: MMs01575190
Type: Neutral
Formula: C19H18N4O3S
SMILES:   s1c2N=CN(CC(=O)NC(=O)NCC=C)C(=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C19H18N4O3S/c1-3-9-20-19(26)22-14(24)10-23-11-21-17-16(18(23)25)15(12(2)27-17)13-7-5-4-6-8-13/h3-8,11H,1,9-10H2,2H3,(H2,20,22,24,26)

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Potential Energy
Epot(MMFF94)=39.7801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.444 g/mol  logS: -5.58385  SlogP: 2.85092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051739  Sterimol/B1: 2.51618  Sterimol/B2: 4.5916  Sterimol/B3: 5.00053
  Sterimol/B4: 6.90196  Sterimol/L: 19.2265 
 
 Surface and Volume Properties
  Accessible surface: 649.761  Positive charged surface: 383.088  Negative charged surface: 266.673  Volume: 348.375
  Hydrophobic surface: 432.486  Hydrophilic surface: 217.275
 
 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.