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PUBCHEM-ZINC04565667

 MMsINC code: MMs03134906
Type: Neutral
Formula: C10H18N4O7S
SMILES:   S(OC1C(NC(=O)C)C(OC(CN=[N+]=[N-])C1O)OC)(=O)(=O)C
InChI:   InChI=1/C10H18N4O7S/c1-5(15)13-7-9(21-22(3,17)18)8(16)6(4-12-14-11)20-10(7)19-2/h6-10,16H,4H2,1-3H3,(H,13,15)/t6-,7-,8+,9+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.341 g/mol  logS: -0.41463  SlogP: -1.1216  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151654  Sterimol/B1: 3.39012  Sterimol/B2: 3.71572  Sterimol/B3: 4.75546
  Sterimol/B4: 7.67345  Sterimol/L: 13.815 
 
 Surface and Volume Properties
  Accessible surface: 529.536  Positive charged surface: 301.77  Negative charged surface: 227.766  Volume: 271.25
  Hydrophobic surface: 298.645  Hydrophilic surface: 230.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  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.