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ENAMINE-ZINC03278421

 MMsINC code: MMs01346583
Type: Neutral
Formula: C17H15N3O4S
SMILES:   s1c2cc(OC)ccc2nc1NCC(=O)Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C17H15N3O4S/c1-24-12-6-7-13-14(8-12)25-17(20-13)18-9-15(21)19-11-4-2-10(3-5-11)16(22)23/h2-8H,9H2,1H3,(H,18,20)(H,19,21)(H,22,23)

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Potential Energy
Epot(MMFF94)=77.7273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.39 g/mol  logS: -4.4844  SlogP: 3.0537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00739187  Sterimol/B1: 2.50094  Sterimol/B2: 3.03208  Sterimol/B3: 3.80972
  Sterimol/B4: 4.62856  Sterimol/L: 22.2229 
 
 Surface and Volume Properties
  Accessible surface: 607.929  Positive charged surface: 376.636  Negative charged surface: 231.293  Volume: 314.25
  Hydrophobic surface: 408.304  Hydrophilic surface: 199.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01346584
ENAMINE-ZINC03278421