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PUBCHEM-ZINC03703933

 MMsINC code: MMs03050248
Type: Neutral
Formula: C18H23NO2S
SMILES:   s1c(ccc1C)C1NCCc2c1cc(OCC)c(OCC)c2
InChI:   InChI=1/C18H23NO2S/c1-4-20-15-10-13-8-9-19-18(17-7-6-12(3)22-17)14(13)11-16(15)21-5-2/h6-7,10-11,18-19H,4-5,8-9H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.453 g/mol  logS: -3.95239  SlogP: 4.18449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128439  Sterimol/B1: 3.32412  Sterimol/B2: 4.51421  Sterimol/B3: 5.82917
  Sterimol/B4: 7.07926  Sterimol/L: 15.772 
 
 Surface and Volume Properties
  Accessible surface: 593.299  Positive charged surface: 420.508  Negative charged surface: 172.791  Volume: 319.125
  Hydrophobic surface: 512.59  Hydrophilic surface: 80.709
 
 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


MMs03050249
PUBCHEM-ZINC03703933