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CHEMSTAR-ZINC04018019

 MMsINC code: MMs01088440
Type: Neutral
Formula: C13H18N2O4S
SMILES:   S1C(=NNC1C(O)C(O)C(O)C(O)C)c1ccccc1
InChI:   InChI=1/C13H18N2O4S/c1-7(16)9(17)10(18)11(19)13-15-14-12(20-13)8-5-3-2-4-6-8/h2-7,9-11,13,15-19H,1H3/t7-,9+,10-,11-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=117.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.363 g/mol  logS: -2.07631  SlogP: -0.5258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480008  Sterimol/B1: 2.42452  Sterimol/B2: 3.19867  Sterimol/B3: 4.18818
  Sterimol/B4: 5.7805  Sterimol/L: 16.576 
 
 Surface and Volume Properties
  Accessible surface: 516.325  Positive charged surface: 320.335  Negative charged surface: 195.989  Volume: 269.875
  Hydrophobic surface: 297.735  Hydrophilic surface: 218.59
 
 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.