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OTAVA-ZINC05284634

 MMsINC code: MMs02591903
Type: Neutral
Formula: C16H16N2O5S2
SMILES:   S1\C(=C\c2ccc([N+](=O)[O-])cc2)\C(=O)N(C(CC(C)C)C(O)=O)C1=S
InChI:   InChI=1/C16H16N2O5S2/c1-9(2)7-12(15(20)21)17-14(19)13(25-16(17)24)8-10-3-5-11(6-4-10)18(22)23/h3-6,8-9,12H,7H2,1-2H3,(H,20,21)/b13-8-/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=116.106 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: 0.10835  Sterimol/B1: 2.25449  Sterimol/B2: 3.68537  Sterimol/B3: 6.15467
  Sterimol/B4: 6.85245  Sterimol/L: 16.3205 
 
 Surface and Volume Properties
  Accessible surface: 575.412  Positive charged surface: 253.586  Negative charged surface: 321.827  Volume: 319.375
  Hydrophobic surface: 273.791  Hydrophilic surface: 301.621
 
 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


MMs02591904
OTAVA-ZINC05284634