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IFLAB-ZINC04479998

 MMsINC code: MMs02053517
Type: Neutral
Formula: C9H9N3O4S2
SMILES:   s1cccc1CNS(=O)(=O)C1=CNC(=O)NC1=O
InChI:   InChI=1/C9H9N3O4S2/c13-8-7(5-10-9(14)12-8)18(15,16)11-4-6-2-1-3-17-6/h1-3,5,11H,4H2,(H2,10,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-29.6048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.32 g/mol  logS: -1.86163  SlogP: 0.1147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104006  Sterimol/B1: 2.23202  Sterimol/B2: 2.90284  Sterimol/B3: 4.44479
  Sterimol/B4: 5.64099  Sterimol/L: 14.2708 
 
 Surface and Volume Properties
  Accessible surface: 449.477  Positive charged surface: 196.765  Negative charged surface: 252.712  Volume: 219.875
  Hydrophobic surface: 226.219  Hydrophilic surface: 223.258
 
 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.