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PUBCHEM-ZINC06578984

 MMsINC code: MMs03806347
Type: Neutral
Formula: C14H20N2O4S
SMILES:   S1C(CO)C(O)C(O)C(O)C1\N=C(\N)/Cc1ccccc1
InChI:   InChI=1/C14H20N2O4S/c15-10(6-8-4-2-1-3-5-8)16-14-13(20)12(19)11(18)9(7-17)21-14/h1-5,9,11-14,17-20H,6-7H2,(H2,15,16)/t9-,11-,12+,13+,14+/m1/s1

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Potential Energy
Epot(MMFF94)=99.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.39 g/mol  logS: -2.00453  SlogP: -0.89723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313625  Sterimol/B1: 2.52726  Sterimol/B2: 3.99256  Sterimol/B3: 4.49206
  Sterimol/B4: 8.00328  Sterimol/L: 11.1206 
 
 Surface and Volume Properties
  Accessible surface: 517.788  Positive charged surface: 363.702  Negative charged surface: 154.087  Volume: 284.125
  Hydrophobic surface: 269.631  Hydrophilic surface: 248.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.