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NCID-ZINC01632558

 MMsINC code: MMs02277078
Type: Neutral
Formula: C11H13N3O4S
SMILES:   s1cc2c(ncnc2N)c1C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H13N3O4S/c12-11-4-2-19-10(6(4)13-3-14-11)9-8(17)7(16)5(1-15)18-9/h2-3,5,7-9,15-17H,1H2,(H2,12,13,14)/t5-,7-,8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.308 g/mol  logS: -1.63065  SlogP: -0.477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939437  Sterimol/B1: 2.23884  Sterimol/B2: 2.30488  Sterimol/B3: 4.44909
  Sterimol/B4: 6.0378  Sterimol/L: 13.8991 
 
 Surface and Volume Properties
  Accessible surface: 475.167  Positive charged surface: 319.151  Negative charged surface: 150.205  Volume: 236
  Hydrophobic surface: 191.702  Hydrophilic surface: 283.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.