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OTAVA-ZINC05551961

 MMsINC code: MMs02600756
Type: Neutral
Formula: C16H16N2O5S2
SMILES:   S1\C(=C\c2ccc([N+](=O)[O-])cc2)\C(=O)N(C(CCCC)C(O)=O)C1=S
InChI:   InChI=1/C16H16N2O5S2/c1-2-3-4-12(15(20)21)17-14(19)13(25-16(17)24)9-10-5-7-11(8-6-10)18(22)23/h5-9,12H,2-4H2,1H3,(H,20,21)/b13-9-/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.445 g/mol  logS: -6.58344  SlogP: 3.4394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786296  Sterimol/B1: 2.08234  Sterimol/B2: 4.15237  Sterimol/B3: 4.52831
  Sterimol/B4: 8.85931  Sterimol/L: 16.7023 
 
 Surface and Volume Properties
  Accessible surface: 597.493  Positive charged surface: 272.521  Negative charged surface: 324.972  Volume: 321
  Hydrophobic surface: 303.759  Hydrophilic surface: 293.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02600757
OTAVA-ZINC05551961