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ANALYTICONDISCOVERY-ZINC04277888

 MMsINC code: MMs00035428
Type: Neutral
Formula: C17H30N4O5S
SMILES:   S(=O)(=O)(N1CC(N(CC1)C(=O)C)C(=O)NC(CC1CCCCC1)C(=O)N)C
InChI:   InChI=1/C17H30N4O5S/c1-12(22)21-9-8-20(27(2,25)26)11-15(21)17(24)19-14(16(18)23)10-13-6-4-3-5-7-13/h13-15H,3-11H2,1-2H3,(H2,18,23)(H,19,24)/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=82.2566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.516 g/mol  logS: -3.15153  SlogP: -0.5808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118989  Sterimol/B1: 3.45059  Sterimol/B2: 4.10774  Sterimol/B3: 5.42875
  Sterimol/B4: 7.66155  Sterimol/L: 14.9306 
 
 Surface and Volume Properties
  Accessible surface: 610.655  Positive charged surface: 430.525  Negative charged surface: 180.13  Volume: 367.5
  Hydrophobic surface: 431.89  Hydrophilic surface: 178.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.