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CHEMDIV-ZINC06805794

 MMsINC code: MMs01033064
Type: Neutral
Formula: C19H20N2OS
SMILES:   s1cc(c2CCCCc12)C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H20N2OS/c22-19(16-12-23-18-8-4-2-6-15(16)18)20-10-9-13-11-21-17-7-3-1-5-14(13)17/h1,3,5,7,11-12,21H,2,4,6,8-10H2,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.448 g/mol  logS: -4.39284  SlogP: 4.08061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635611  Sterimol/B1: 2.22955  Sterimol/B2: 2.70657  Sterimol/B3: 4.89123
  Sterimol/B4: 5.97531  Sterimol/L: 17.7344 
 
 Surface and Volume Properties
  Accessible surface: 584.964  Positive charged surface: 361.088  Negative charged surface: 219.156  Volume: 318
  Hydrophobic surface: 503.747  Hydrophilic surface: 81.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.