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IFLAB-ZINC04569368

 MMsINC code: MMs02059735
Type: Neutral
Formula: C20H24N2O3S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)c1cc(ccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C20H24N2O3S/c1-15-8-10-19(11-9-15)26(24,25)22-12-4-7-18(22)14-21-20(23)17-6-3-5-16(2)13-17/h3,5-6,8-11,13,18H,4,7,12,14H2,1-2H3,(H,21,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.489 g/mol  logS: -4.73913  SlogP: 2.88654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563702  Sterimol/B1: 2.05152  Sterimol/B2: 2.78895  Sterimol/B3: 5.19112
  Sterimol/B4: 10.4173  Sterimol/L: 16.2306 
 
 Surface and Volume Properties
  Accessible surface: 635.218  Positive charged surface: 379.589  Negative charged surface: 255.629  Volume: 356.375
  Hydrophobic surface: 547.514  Hydrophilic surface: 87.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.