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CHEMBRIDGE-ZINC01791468

 MMsINC code: MMs00697761
Type: Neutral
Formula: C19H22N4O3S
SMILES:   s1c(nnc1NC(=O)CCCN1C(=O)c2c(cccc2)C1=O)C(CC)CC
InChI:   InChI=1/C19H22N4O3S/c1-3-12(4-2)16-21-22-19(27-16)20-15(24)10-7-11-23-17(25)13-8-5-6-9-14(13)18(23)26/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,20,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.476 g/mol  logS: -5.37933  SlogP: 3.4566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626236  Sterimol/B1: 2.37609  Sterimol/B2: 3.61012  Sterimol/B3: 4.42413
  Sterimol/B4: 7.35704  Sterimol/L: 19.6299 
 
 Surface and Volume Properties
  Accessible surface: 671.65  Positive charged surface: 403.485  Negative charged surface: 268.166  Volume: 357.125
  Hydrophobic surface: 471.174  Hydrophilic surface: 200.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.