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ANALYTICONDISCOVERY-ZINC03839684

 MMsINC code: MMs00026722
Type: Neutral
Formula: C13H22N4O4S
SMILES:   S=C(NC1C=C(CC(O)C1O)C(=O)NCCC(=O)N)NCC
InChI:   InChI=1/C13H22N4O4S/c1-2-15-13(22)17-8-5-7(6-9(18)11(8)20)12(21)16-4-3-10(14)19/h5,8-9,11,18,20H,2-4,6H2,1H3,(H2,14,19)(H,16,21)(H2,15,17,22)/t8-,9-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=29.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.409 g/mol  logS: -1.62232  SlogP: -2.1175  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0610254  Sterimol/B1: 2.25163  Sterimol/B2: 2.26973  Sterimol/B3: 5.60977
  Sterimol/B4: 7.87655  Sterimol/L: 18.0481 
 
 Surface and Volume Properties
  Accessible surface: 590.628  Positive charged surface: 406.61  Negative charged surface: 184.018  Volume: 299
  Hydrophobic surface: 239.963  Hydrophilic surface: 350.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.