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CHEMDIV-ZINC05005174

 MMsINC code: MMs00977839
Type: Neutral
Formula: C19H26N4O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccc(OCC)cc1)c1c(n[nH]c1C)C
InChI:   InChI=1/C19H26N4O4S/c1-4-27-17-9-7-16(8-10-17)20-19(24)15-6-5-11-23(12-15)28(25,26)18-13(2)21-22-14(18)3/h7-10,15H,4-6,11-12H2,1-3H3,(H,20,24)(H,21,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=72.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.507 g/mol  logS: -3.04414  SlogP: 2.46464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365989  Sterimol/B1: 3.13002  Sterimol/B2: 4.299  Sterimol/B3: 4.41549
  Sterimol/B4: 6.44052  Sterimol/L: 20.9733 
 
 Surface and Volume Properties
  Accessible surface: 673.483  Positive charged surface: 436.885  Negative charged surface: 236.599  Volume: 373.25
  Hydrophobic surface: 498.581  Hydrophilic surface: 174.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.