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NCID-ZINC05883186

 MMsINC code: MMs02509409
Type: Neutral
Formula: C9H13N3O4S
SMILES:   s1cc(nc1C1OC(CO)C(O)C1O)C(N)=N
InChI:   InChI=1/C9H13N3O4S/c10-8(11)3-2-17-9(12-3)7-6(15)5(14)4(1-13)16-7/h2,4-7,13-15H,1H2,(H3,10,11)/t4-,5+,6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=68.9506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.286 g/mol  logS: -0.34955  SlogP: -1.32333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112675  Sterimol/B1: 3.38386  Sterimol/B2: 3.61338  Sterimol/B3: 4.26922
  Sterimol/B4: 4.73052  Sterimol/L: 13.382 
 
 Surface and Volume Properties
  Accessible surface: 450.602  Positive charged surface: 299.167  Negative charged surface: 151.435  Volume: 215.125
  Hydrophobic surface: 177.866  Hydrophilic surface: 272.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02509410
NCID-ZINC05883186