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IBS-ZINC00004321

 MMsINC code: MMs01728282
Type: Neutral
Formula: C8H8N2O3S
SMILES:   S(=O)(=O)(N)Cc1noc2c1cccc2
InChI:   InChI=1/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.66317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.229 g/mol  logS: -2.20148  SlogP: 0.8827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680657  Sterimol/B1: 2.53136  Sterimol/B2: 2.74808  Sterimol/B3: 3.39053
  Sterimol/B4: 5.70087  Sterimol/L: 11.9743 
 
 Surface and Volume Properties
  Accessible surface: 375.513  Positive charged surface: 184.404  Negative charged surface: 186.677  Volume: 172.5
  Hydrophobic surface: 223.906  Hydrophilic surface: 151.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01728283
IBS-ZINC00004321