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OTAVA-ZINC01737022

 MMsINC code: MMs02560977
Type: Neutral
Formula: C13H10N2O6S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])ccc2O)\C(=O)N(CCC(O)=O)C1=S
InChI:   InChI=1/C13H10N2O6S2/c16-9-2-1-8(15(20)21)5-7(9)6-10-12(19)14(13(22)23-10)4-3-11(17)18/h1-2,5-6,16H,3-4H2,(H,17,18)/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.363 g/mol  logS: -4.54399  SlogP: 1.9763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663601  Sterimol/B1: 3.05895  Sterimol/B2: 3.56148  Sterimol/B3: 4.21299
  Sterimol/B4: 7.16158  Sterimol/L: 13.6732 
 
 Surface and Volume Properties
  Accessible surface: 530.183  Positive charged surface: 220.665  Negative charged surface: 309.518  Volume: 280.375
  Hydrophobic surface: 181.578  Hydrophilic surface: 348.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02560978
OTAVA-ZINC01737022