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PUBCHEM-ZINC03703934

 MMsINC code: MMs03050250
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0076 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: 0.128236  Sterimol/B1: 3.49482  Sterimol/B2: 4.57404  Sterimol/B3: 5.75999
  Sterimol/B4: 7.16492  Sterimol/L: 15.7634 
 
 Surface and Volume Properties
  Accessible surface: 585.828  Positive charged surface: 408.855  Negative charged surface: 176.973  Volume: 315.625
  Hydrophobic surface: 511.121  Hydrophilic surface: 74.707
 
 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


MMs03050251
PUBCHEM-ZINC03703934