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PUBCHEM-ZINC03640775

 MMsINC code: MMs03031204
Type: Ionized
Formula: C18H22NOS+
SMILES:   S1Cc2c(cccc2)C(OCC[NH+](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/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.446 g/mol  logS: -4.28628  SlogP: 2.9047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156667  Sterimol/B1: 3.37959  Sterimol/B2: 4.56018  Sterimol/B3: 5.32404
  Sterimol/B4: 6.67895  Sterimol/L: 12.8162 
 
 Surface and Volume Properties
  Accessible surface: 534.668  Positive charged surface: 380.636  Negative charged surface: 154.032  Volume: 310.625
  Hydrophobic surface: 449.28  Hydrophilic surface: 85.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03031203
PUBCHEM-ZINC03640775