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NCID-ZINC05663049

 MMsINC code: MMs02484011
Type: Neutral
Formula: C17H20N2O6S
SMILES:   S(CC1=CN(C2OC(CO)C(O)C2O)C(=O)NC1=O)c1ccc(cc1)C
InChI:   InChI=1/C17H20N2O6S/c1-9-2-4-11(5-3-9)26-8-10-6-19(17(24)18-15(10)23)16-14(22)13(21)12(7-20)25-16/h2-6,12-14,16,20-22H,7-8H2,1H3,(H,18,23,24)/t12-,13+,14+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=80.6209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.421 g/mol  logS: -3.1709  SlogP: -0.03818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664434  Sterimol/B1: 3.22786  Sterimol/B2: 4.43246  Sterimol/B3: 4.53652
  Sterimol/B4: 6.72569  Sterimol/L: 17.3103 
 
 Surface and Volume Properties
  Accessible surface: 607.947  Positive charged surface: 373.076  Negative charged surface: 234.871  Volume: 328.75
  Hydrophobic surface: 329.44  Hydrophilic surface: 278.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.