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ANALYTICONDISCOVERY-ZINC08296019

 MMsINC code: MMs00039295
Type: Neutral
Formula: C14H23N3O5S
SMILES:   S=C1NC2C(N1CCN1CCOCC1)C(CC(O)C2O)C(O)=O
InChI:   InChI=1/C14H23N3O5S/c18-9-7-8(13(20)21)11-10(12(9)19)15-14(23)17(11)2-1-16-3-5-22-6-4-16/h8-12,18-19H,1-7H2,(H,15,23)(H,20,21)/t8-,9-,10-,11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=113.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.42 g/mol  logS: -0.98798  SlogP: -1.9278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133606  Sterimol/B1: 2.48144  Sterimol/B2: 3.63234  Sterimol/B3: 4.79633
  Sterimol/B4: 6.24027  Sterimol/L: 13.7735 
 
 Surface and Volume Properties
  Accessible surface: 515.382  Positive charged surface: 385.715  Negative charged surface: 129.667  Volume: 301.5
  Hydrophobic surface: 285.03  Hydrophilic surface: 230.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.