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PEAKDALE-ZINC01495277

 MMsINC code: MMs02609221
Type: Neutral
Formula: C19H20N4O2S
SMILES:   s1c2c(cc1-c1cnc(nc1)N1CCN(CC1)C(OCC)=O)cccc2
InChI:   InChI=1/C19H20N4O2S/c1-2-25-19(24)23-9-7-22(8-10-23)18-20-12-15(13-21-18)17-11-14-5-3-4-6-16(14)26-17/h3-6,11-13H,2,7-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.461 g/mol  logS: -5.33195  SlogP: 3.6368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368224  Sterimol/B1: 2.08195  Sterimol/B2: 2.49051  Sterimol/B3: 5.14188
  Sterimol/B4: 5.62813  Sterimol/L: 21.4951 
 
 Surface and Volume Properties
  Accessible surface: 636.529  Positive charged surface: 443.529  Negative charged surface: 187.779  Volume: 343.375
  Hydrophobic surface: 545.05  Hydrophilic surface: 91.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.