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PUBCHEM-ZINC03640775

 MMsINC code: MMs03031203
Type: Neutral
Formula: C18H21NOS
SMILES:   S1Cc2c(cccc2)C(OCCN(C)C)c2c1cccc2
InChI:   InChI=1/C18H21NOS/c1-19(2)11-12-20-18-15-8-4-3-7-14(15)13-21-17-10-6-5-9-16(17)18/h3-10,18H,11-13H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.438 g/mol  logS: -4.31067  SlogP: 4.3218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161263  Sterimol/B1: 2.70842  Sterimol/B2: 4.73562  Sterimol/B3: 5.06025
  Sterimol/B4: 6.87834  Sterimol/L: 12.483 
 
 Surface and Volume Properties
  Accessible surface: 525.217  Positive charged surface: 373.651  Negative charged surface: 151.566  Volume: 301.25
  Hydrophobic surface: 483.347  Hydrophilic surface: 41.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03031204
PUBCHEM-ZINC03640775