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NCID-ZINC01745736

 MMsINC code: MMs02360674
Type: Neutral
Formula: C12H13N3O3S
SMILES:   S(=O)(=O)(C)c1nc(N)cc(OCc2ccccc2)n1
InChI:   InChI=1/C12H13N3O3S/c1-19(16,17)12-14-10(13)7-11(15-12)18-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H2,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.32 g/mol  logS: -3.19185  SlogP: 1.3077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857881  Sterimol/B1: 2.41183  Sterimol/B2: 3.04842  Sterimol/B3: 4.27304
  Sterimol/B4: 7.79293  Sterimol/L: 14.6541 
 
 Surface and Volume Properties
  Accessible surface: 511.601  Positive charged surface: 292.065  Negative charged surface: 219.536  Volume: 243.875
  Hydrophobic surface: 328.429  Hydrophilic surface: 183.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.