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ASINEX-ZINC00830906

 MMsINC code: MMs00185308
Type: Neutral
Formula: C19H18N2O3S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CCCC(O)=O)cc1)C
InChI:   InChI=1/C19H18N2O3S/c1-12-5-10-15-16(11-12)25-19(21-15)13-6-8-14(9-7-13)20-17(22)3-2-4-18(23)24/h5-11H,2-4H2,1H3,(H,20,22)(H,23,24)

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Potential Energy
Epot(MMFF94)=63.4458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.43 g/mol  logS: -5.39311  SlogP: 4.46512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00916641  Sterimol/B1: 2.40467  Sterimol/B2: 3.14148  Sterimol/B3: 3.86566
  Sterimol/B4: 5.15336  Sterimol/L: 22.1665 
 
 Surface and Volume Properties
  Accessible surface: 634.633  Positive charged surface: 370.784  Negative charged surface: 263.849  Volume: 329.375
  Hydrophobic surface: 467.428  Hydrophilic surface: 167.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00185309
ASINEX-ZINC00830906