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NCID-ZINC05663040

 MMsINC code: MMs02483998
Type: Neutral
Formula: C17H20N2O5S
SMILES:   S(CC1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O)c1ccc(cc1)C
InChI:   InChI=1/C17H20N2O5S/c1-10-2-4-12(5-3-10)25-9-11-7-19(17(23)18-16(11)22)15-6-13(21)14(8-20)24-15/h2-5,7,13-15,20-21H,6,8-9H2,1H3,(H,18,22,23)/t13-,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=39.4878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.422 g/mol  logS: -3.57521  SlogP: 0.99102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431936  Sterimol/B1: 2.92132  Sterimol/B2: 4.33075  Sterimol/B3: 4.52611
  Sterimol/B4: 7.20165  Sterimol/L: 18.077 
 
 Surface and Volume Properties
  Accessible surface: 618.694  Positive charged surface: 383.559  Negative charged surface: 235.135  Volume: 324.375
  Hydrophobic surface: 373.831  Hydrophilic surface: 244.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.