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ENAMINE-ZINC05938199

 MMsINC code: MMs01647223
Type: Neutral
Formula: C16H13N3O5S2
SMILES:   s1c2cc(ccc2nc1)C(OCC(=O)Nc1ccc(S(=O)(=O)N)cc1)=O
InChI:   InChI=1/C16H13N3O5S2/c17-26(22,23)12-4-2-11(3-5-12)19-15(20)8-24-16(21)10-1-6-13-14(7-10)25-9-18-13/h1-7,9H,8H2,(H,19,20)(H2,17,22,23)

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Potential Energy
Epot(MMFF94)=59.5423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.428 g/mol  logS: -4.67476  SlogP: 1.7392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144599  Sterimol/B1: 2.53797  Sterimol/B2: 3.71237  Sterimol/B3: 4.17655
  Sterimol/B4: 4.60609  Sterimol/L: 21.1077 
 
 Surface and Volume Properties
  Accessible surface: 621.231  Positive charged surface: 328.188  Negative charged surface: 293.043  Volume: 317.75
  Hydrophobic surface: 349.823  Hydrophilic surface: 271.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01647224
ENAMINE-ZINC05938199