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OTAVA-ZINC05284595

 MMsINC code: MMs02591899
Type: Neutral
Formula: C16H16N2O5S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])ccc2)\C(=O)N(C(CC(C)C)C(O)=O)C1=S
InChI:   InChI=1/C16H16N2O5S2/c1-9(2)6-12(15(20)21)17-14(19)13(25-16(17)24)8-10-4-3-5-11(7-10)18(22)23/h3-5,7-9,12H,6H2,1-2H3,(H,20,21)/b13-8-/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=115.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.445 g/mol  logS: -6.58344  SlogP: 3.2953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976897  Sterimol/B1: 2.30715  Sterimol/B2: 3.07189  Sterimol/B3: 5.75881
  Sterimol/B4: 6.24096  Sterimol/L: 15.0621 
 
 Surface and Volume Properties
  Accessible surface: 574.051  Positive charged surface: 255.98  Negative charged surface: 318.071  Volume: 320.625
  Hydrophobic surface: 279.035  Hydrophilic surface: 295.016
 
 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


MMs02591900
OTAVA-ZINC05284595