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CHEMDIV-ZINC06751817

 MMsINC code: MMs01014906
Type: Neutral
Formula: C17H25N5O3S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccc(N(CC)CC)cc1C)C)c1nc[nH]c1
InChI:   InChI=1/C17H25N5O3S/c1-5-22(6-2)14-7-8-15(13(3)9-14)20-16(23)11-21(4)26(24,25)17-10-18-12-19-17/h7-10,12H,5-6,11H2,1-4H3,(H,18,19)(H,20,23)

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Potential Energy
Epot(MMFF94)=109.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.485 g/mol  logS: -2.95265  SlogP: 1.82352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154266  Sterimol/B1: 2.0247  Sterimol/B2: 4.21675  Sterimol/B3: 6.64494
  Sterimol/B4: 6.87032  Sterimol/L: 15.8054 
 
 Surface and Volume Properties
  Accessible surface: 632.264  Positive charged surface: 449.511  Negative charged surface: 182.753  Volume: 358.125
  Hydrophobic surface: 432.683  Hydrophilic surface: 199.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.