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NCID-ZINC04429547

 MMsINC code: MMs02387545
Type: Neutral
Formula: C12H18N2O7S
SMILES:   S(=O)(=O)(NC1C(O)C(O)C(OC1O)CO)c1ccc(N)cc1
InChI:   InChI=1/C12H18N2O7S/c13-6-1-3-7(4-2-6)22(19,20)14-9-11(17)10(16)8(5-15)21-12(9)18/h1-4,8-12,14-18H,5,13H2/t8-,9-,10+,11+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=83.8174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.349 g/mol  logS: -0.30579  SlogP: -2.653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120788  Sterimol/B1: 2.32286  Sterimol/B2: 4.67352  Sterimol/B3: 5.1047
  Sterimol/B4: 5.47201  Sterimol/L: 13.0903 
 
 Surface and Volume Properties
  Accessible surface: 506.591  Positive charged surface: 334.338  Negative charged surface: 172.253  Volume: 270.5
  Hydrophobic surface: 215.86  Hydrophilic surface: 290.731
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.