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NCID-ZINC05552518

 MMsINC code: MMs02474630
Type: Neutral
Formula: C9H12N2O4S
SMILES:   s1cc(nc1C1OC(CC1O)CO)C(=O)N
InChI:   InChI=1/C9H12N2O4S/c10-8(14)5-3-16-9(11-5)7-6(13)1-4(2-12)15-7/h3-4,6-7,12-13H,1-2H2,(H2,10,14)/t4-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=57.6155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.271 g/mol  logS: -0.5531  SlogP: -0.4793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113566  Sterimol/B1: 2.26836  Sterimol/B2: 2.72436  Sterimol/B3: 4.4681
  Sterimol/B4: 5.20219  Sterimol/L: 13.2312 
 
 Surface and Volume Properties
  Accessible surface: 431.305  Positive charged surface: 289.722  Negative charged surface: 141.583  Volume: 202.75
  Hydrophobic surface: 216.716  Hydrophilic surface: 214.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.