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PUBCHEM-ZINC05760367

 MMsINC code: MMs03373799
Type: Neutral
Formula: C10H12N2O4S
SMILES:   S1(=O)(=O)Nc2c(cccc2O)C(=O)N1C(C)C
InChI:   InChI=1/C10H12N2O4S/c1-6(2)12-10(14)7-4-3-5-8(13)9(7)11-17(12,15)16/h3-6,11,13H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.4063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.282 g/mol  logS: -1.81623  SlogP: 0.9131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105186  Sterimol/B1: 2.52887  Sterimol/B2: 3.64081  Sterimol/B3: 4.70562
  Sterimol/B4: 5.29949  Sterimol/L: 12.1208 
 
 Surface and Volume Properties
  Accessible surface: 415.756  Positive charged surface: 233.413  Negative charged surface: 182.343  Volume: 210.625
  Hydrophobic surface: 227.237  Hydrophilic surface: 188.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.