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NCID-ZINC00972965

 MMsINC code: MMs02218160
Type: Neutral
Formula: C10H9N3O4S
SMILES:   S(=O)(=O)(NC1=CNC(=O)NC1=O)c1ccccc1
InChI:   InChI=1/C10H9N3O4S/c14-9-8(6-11-10(15)12-9)13-18(16,17)7-4-2-1-3-5-7/h1-6,13H,(H2,11,12,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.265 g/mol  logS: -2.11092  SlogP: -0.3543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180699  Sterimol/B1: 2.60967  Sterimol/B2: 2.97188  Sterimol/B3: 5.07053
  Sterimol/B4: 5.98707  Sterimol/L: 11.3264 
 
 Surface and Volume Properties
  Accessible surface: 421.482  Positive charged surface: 203  Negative charged surface: 218.482  Volume: 210
  Hydrophobic surface: 178.892  Hydrophilic surface: 242.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.