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CHEMSTAR-ZINC04018041

 MMsINC code: MMs01088459
Type: Neutral
Formula: C9H19N3O5S
SMILES:   S=C(N(NC1OC(CO)C(O)C(O)C1O)C)NC
InChI:   InChI=1/C9H19N3O5S/c1-10-9(18)12(2)11-8-7(16)6(15)5(14)4(3-13)17-8/h4-8,11,13-16H,3H2,1-2H3,(H,10,18)/t4-,5+,6+,7+,8+/m0/s1

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Potential Energy
Epot(MMFF94)=115.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.333 g/mol  logS: 0.22568  SlogP: -3.273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109894  Sterimol/B1: 3.1585  Sterimol/B2: 3.65325  Sterimol/B3: 4.4252
  Sterimol/B4: 5.49062  Sterimol/L: 12.8622 
 
 Surface and Volume Properties
  Accessible surface: 461.235  Positive charged surface: 379.116  Negative charged surface: 82.1196  Volume: 244.75
  Hydrophobic surface: 240.658  Hydrophilic surface: 220.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.