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ANALYTICONDISCOVERY-ZINC04147981

 MMsINC code: MMs00029240
Type: Neutral
Formula: C17H24N4O6S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1cccnc1)C(OC)=O)C(=O)C)C
InChI:   InChI=1/C17H24N4O6S/c1-12(22)20-7-8-21(28(3,25)26)15(11-20)16(23)19-14(17(24)27-2)9-13-5-4-6-18-10-13/h4-6,10,14-15H,7-9,11H2,1-3H3,(H,19,23)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.467 g/mol  logS: -0.84933  SlogP: -1.22583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176309  Sterimol/B1: 3.42363  Sterimol/B2: 4.60408  Sterimol/B3: 4.68661
  Sterimol/B4: 8.78618  Sterimol/L: 13.9379 
 
 Surface and Volume Properties
  Accessible surface: 627.984  Positive charged surface: 438.11  Negative charged surface: 189.874  Volume: 366.125
  Hydrophobic surface: 502.278  Hydrophilic surface: 125.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.