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ANALYTICONDISCOVERY-ZINC05413436

 MMsINC code: MMs00036695
Type: Neutral
Formula: C15H28N4O4S
SMILES:   S(=O)(=O)(N1CCNCC1C(=O)NC(CC1CCCCC1)C(=O)N)C
InChI:   InChI=1/C15H28N4O4S/c1-24(22,23)19-8-7-17-10-13(19)15(21)18-12(14(16)20)9-11-5-3-2-4-6-11/h11-13,17H,2-10H2,1H3,(H2,16,20)(H,18,21)/t12-,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.479 g/mol  logS: -2.84453  SlogP: -0.8397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116156  Sterimol/B1: 2.26903  Sterimol/B2: 4.98806  Sterimol/B3: 5.47486
  Sterimol/B4: 6.36551  Sterimol/L: 14.0943 
 
 Surface and Volume Properties
  Accessible surface: 573.856  Positive charged surface: 434.208  Negative charged surface: 139.649  Volume: 329.125
  Hydrophobic surface: 397.534  Hydrophilic surface: 176.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.