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PUBCHEM-ZINC06896924

 MMsINC code: MMs03894470
Type: Neutral
Formula: C13H15N3O4S
SMILES:   S=C1N=C(N)c2c(N1C1OCC(O)C(O)C1O)cccc2
InChI:   InChI=1/C13H15N3O4S/c14-11-6-3-1-2-4-7(6)16(13(21)15-11)12-10(19)9(18)8(17)5-20-12/h1-4,8-10,12,17-19H,5H2,(H2,14,15,21)/t8-,9-,10+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=98.7365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.346 g/mol  logS: -3.06916  SlogP: -1.0642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132312  Sterimol/B1: 2.48757  Sterimol/B2: 3.74024  Sterimol/B3: 4.21233
  Sterimol/B4: 8.43262  Sterimol/L: 12.56 
 
 Surface and Volume Properties
  Accessible surface: 482.875  Positive charged surface: 300.056  Negative charged surface: 182.82  Volume: 262.625
  Hydrophobic surface: 209.566  Hydrophilic surface: 273.309
 
 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.