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NCID-ZINC01762564

 MMsINC code: MMs02368128
Type: Neutral
Formula: C9H12N2O5S
SMILES:   SC1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C9H12N2O5S/c12-3-5-4(13)1-7(16-5)11-2-6(17)8(14)10-9(11)15/h2,4-5,7,12-13,17H,1,3H2,(H,10,14,15)/t4-,5-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.27 g/mol  logS: -1.32997  SlogP: -1.2224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959099  Sterimol/B1: 3.05252  Sterimol/B2: 3.71951  Sterimol/B3: 4.33816
  Sterimol/B4: 5.16052  Sterimol/L: 11.4703 
 
 Surface and Volume Properties
  Accessible surface: 428.796  Positive charged surface: 262.189  Negative charged surface: 166.608  Volume: 207.625
  Hydrophobic surface: 155.415  Hydrophilic surface: 273.381
 
 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.