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PUBCHEM-ZINC01092285

 MMsINC code: MMs02768039
Type: Neutral
Formula: C13H18N2O4S
SMILES:   S1C(=NNC1C(O)C(O)C(O)CO)c1ccc(cc1)C
InChI:   InChI=1/C13H18N2O4S/c1-7-2-4-8(5-3-7)12-14-15-13(20-12)11(19)10(18)9(17)6-16/h2-5,9-11,13,15-19H,6H2,1H3/t9-,10-,11+,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.363 g/mol  logS: -2.22302  SlogP: -0.60588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354191  Sterimol/B1: 2.79622  Sterimol/B2: 3.41374  Sterimol/B3: 3.49494
  Sterimol/B4: 5.63433  Sterimol/L: 17.2671 
 
 Surface and Volume Properties
  Accessible surface: 530.266  Positive charged surface: 326.315  Negative charged surface: 203.951  Volume: 270
  Hydrophobic surface: 298.54  Hydrophilic surface: 231.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.