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IFLAB-ZINC04483021

 MMsINC code: MMs02053657
Type: Neutral
Formula: C19H24N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)N\N=C/c1oc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C19H24N4O4S/c1-15-3-7-18(8-4-15)28(25,26)23-11-9-22(10-12-23)14-19(24)21-20-13-17-6-5-16(2)27-17/h3-8,13H,9-12,14H2,1-2H3,(H,21,24)/b20-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.491 g/mol  logS: -4.06376  SlogP: 1.35304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327584  Sterimol/B1: 2.53116  Sterimol/B2: 3.97874  Sterimol/B3: 5.55747
  Sterimol/B4: 5.56772  Sterimol/L: 21.7009 
 
 Surface and Volume Properties
  Accessible surface: 690.751  Positive charged surface: 439.613  Negative charged surface: 251.138  Volume: 372
  Hydrophobic surface: 556.033  Hydrophilic surface: 134.718
 
 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


MMs02053658
IFLAB-ZINC04483021