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NCID-ZINC01579773

 MMsINC code: MMs02237520
Type: Neutral
Formula: C15H16N2O5S
SMILES:   S(C1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O)c1ccccc1
InChI:   InChI=1/C15H16N2O5S/c18-8-10-12(19)13(20)14(22-10)17-7-6-11(16-15(17)21)23-9-4-2-1-3-5-9/h1-7,10,12-14,18-20H,8H2/t10-,12-,13+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=97.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.368 g/mol  logS: -2.9969  SlogP: 0.5655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119044  Sterimol/B1: 2.72386  Sterimol/B2: 3.48049  Sterimol/B3: 4.34146
  Sterimol/B4: 7.30548  Sterimol/L: 14.4132 
 
 Surface and Volume Properties
  Accessible surface: 561.473  Positive charged surface: 350.788  Negative charged surface: 210.685  Volume: 292.25
  Hydrophobic surface: 348.654  Hydrophilic surface: 212.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.