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ENAMINE-ZINC03166335

 MMsINC code: MMs01292750
Type: Neutral
Formula: C18H22N2O2S
SMILES:   s1cccc1C(N1CCOCC1)CNC(=O)Cc1ccccc1
InChI:   InChI=1/C18H22N2O2S/c21-18(13-15-5-2-1-3-6-15)19-14-16(17-7-4-12-23-17)20-8-10-22-11-9-20/h1-7,12,16H,8-11,13-14H2,(H,19,21)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.452 g/mol  logS: -3.35642  SlogP: 2.57577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113723  Sterimol/B1: 2.91855  Sterimol/B2: 4.20442  Sterimol/B3: 4.70397
  Sterimol/B4: 6.04863  Sterimol/L: 16.0238 
 
 Surface and Volume Properties
  Accessible surface: 585.31  Positive charged surface: 375.276  Negative charged surface: 210.033  Volume: 319.75
  Hydrophobic surface: 538.778  Hydrophilic surface: 46.532
 
 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


MMs01292751
ENAMINE-ZINC03166335