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NCID-ZINC05923113

 MMsINC code: MMs02511462
Type: Neutral
Formula: C9H12N2O5S
SMILES:   s1cc(nc1C1(O)COC(CO)C1O)C(=O)N
InChI:   InChI=1/C9H12N2O5S/c10-7(14)4-2-17-8(11-4)9(15)3-16-5(1-12)6(9)13/h2,5-6,12-13,15H,1,3H2,(H2,10,14)/t5-,6-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=85.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.27 g/mol  logS: -0.14879  SlogP: -1.5069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116307  Sterimol/B1: 2.41803  Sterimol/B2: 3.34231  Sterimol/B3: 3.8237
  Sterimol/B4: 5.8602  Sterimol/L: 13.2619 
 
 Surface and Volume Properties
  Accessible surface: 434.048  Positive charged surface: 274.044  Negative charged surface: 160.004  Volume: 209.625
  Hydrophobic surface: 181.195  Hydrophilic surface: 252.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.