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IFLAB-ZINC02694807

 MMsINC code: MMs01994790
Type: Neutral
Formula: C18H14N4O5S2
SMILES:   s1c2cc(S(=O)(=O)N)ccc2nc1NC(=O)C(N1C(=O)c2c(cccc2)C1=O)C
InChI:   InChI=1/C18H14N4O5S2/c1-9(22-16(24)11-4-2-3-5-12(11)17(22)25)15(23)21-18-20-13-7-6-10(29(19,26)27)8-14(13)28-18/h2-9H,1H3,(H2,19,26,27)(H,20,21,23)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=44.2164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.465 g/mol  logS: -5.77183  SlogP: 1.5669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416391  Sterimol/B1: 2.26685  Sterimol/B2: 2.44582  Sterimol/B3: 4.88471
  Sterimol/B4: 7.78355  Sterimol/L: 19.2959 
 
 Surface and Volume Properties
  Accessible surface: 641.342  Positive charged surface: 316.726  Negative charged surface: 324.616  Volume: 347.875
  Hydrophobic surface: 367.12  Hydrophilic surface: 274.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01994791
IFLAB-ZINC02694807