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ENAMINE-ZINC06609587

 MMsINC code: MMs01686073
Type: Neutral
Formula: C19H21NOS
SMILES:   S(Cc1ccc(cc1)C(=O)NC1CCCc2c1cccc2)C
InChI:   InChI=1/C19H21NOS/c1-22-13-14-9-11-16(12-10-14)19(21)20-18-8-4-6-15-5-2-3-7-17(15)18/h2-3,5,7,9-12,18H,4,6,8,13H2,1H3,(H,20,21)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.449 g/mol  logS: -5.16521  SlogP: 4.71887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659617  Sterimol/B1: 2.21056  Sterimol/B2: 4.6337  Sterimol/B3: 5.26622
  Sterimol/B4: 5.35694  Sterimol/L: 17.3465 
 
 Surface and Volume Properties
  Accessible surface: 579.342  Positive charged surface: 343.722  Negative charged surface: 235.62  Volume: 313.375
  Hydrophobic surface: 508.445  Hydrophilic surface: 70.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.