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NCID-ZINC05493396

 MMsINC code: MMs02466838
Type: Neutral
Formula: C20H23NOS
SMILES:   S1CC2C(N(C)C(C(C1)C2O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H23NOS/c1-21-18(14-8-4-2-5-9-14)16-12-23-13-17(20(16)22)19(21)15-10-6-3-7-11-15/h2-11,16-20,22H,12-13H2,1H3/t16-,17+,18-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.476 g/mol  logS: -4.26391  SlogP: 3.9455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225783  Sterimol/B1: 2.44955  Sterimol/B2: 4.59282  Sterimol/B3: 6.09742
  Sterimol/B4: 6.14382  Sterimol/L: 13.9044 
 
 Surface and Volume Properties
  Accessible surface: 510.559  Positive charged surface: 350.539  Negative charged surface: 160.02  Volume: 315.625
  Hydrophobic surface: 453.892  Hydrophilic surface: 56.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02466839
NCID-ZINC05493396