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CHEMSTAR-ZINC04018021

 MMsINC code: MMs01088442
Type: Neutral
Formula: C12H16N2O4S
SMILES:   S1C(=NNC1C(O)C(O)C(O)CO)c1ccccc1
InChI:   InChI=1/C12H16N2O4S/c15-6-8(16)9(17)10(18)12-14-13-11(19-12)7-4-2-1-3-5-7/h1-5,8-10,12,14-18H,6H2/t8-,9-,10-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=114.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -1.7491  SlogP: -0.9143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510382  Sterimol/B1: 3.19269  Sterimol/B2: 3.42402  Sterimol/B3: 3.47081
  Sterimol/B4: 5.75171  Sterimol/L: 16.1228 
 
 Surface and Volume Properties
  Accessible surface: 499.033  Positive charged surface: 304.756  Negative charged surface: 194.278  Volume: 250.375
  Hydrophobic surface: 275.903  Hydrophilic surface: 223.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.