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NCID-ZINC05121083

 MMsINC code: MMs02443285
Type: Neutral
Formula: C13H19NO6S
SMILES:   S(C)c1ccc(NC(=O)C(O)C(O)C(O)C(O)CO)cc1
InChI:   InChI=1/C13H19NO6S/c1-21-8-4-2-7(3-5-8)14-13(20)12(19)11(18)10(17)9(16)6-15/h2-5,9-12,15-19H,6H2,1H3,(H,14,20)/t9-,10-,11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=111.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.362 g/mol  logS: -1.59567  SlogP: -1.2171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429462  Sterimol/B1: 2.35482  Sterimol/B2: 3.1424  Sterimol/B3: 3.83778
  Sterimol/B4: 5.80492  Sterimol/L: 18.3956 
 
 Surface and Volume Properties
  Accessible surface: 544.254  Positive charged surface: 323.854  Negative charged surface: 220.399  Volume: 279.25
  Hydrophobic surface: 285.109  Hydrophilic surface: 259.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.