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PUBCHEM-ZINC05594075

 MMsINC code: MMs03317589
Type: Ionized
Formula: C13H14N3O4S-
SMILES:   SC1=NC(=N)c2c(N1C1OCC(O)C(O)C1[O-])cccc2
InChI:   InChI=1/C13H14N3O4S/c14-11-6-3-1-2-4-7(6)16(13(21)15-11)12-10(19)9(18)8(17)5-20-12/h1-4,8-10,12,17-18H,5H2,(H2,14,15,21)/q-1/t8-,9-,10-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=48.1937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.338 g/mol  logS: -2.96675  SlogP: -0.00503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098806  Sterimol/B1: 2.7362  Sterimol/B2: 3.92983  Sterimol/B3: 3.96559
  Sterimol/B4: 8.23351  Sterimol/L: 12.978 
 
 Surface and Volume Properties
  Accessible surface: 477.951  Positive charged surface: 264.873  Negative charged surface: 213.078  Volume: 261.5
  Hydrophobic surface: 252.216  Hydrophilic surface: 225.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03317588
PUBCHEM-ZINC05594075