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PUBCHEM-ZINC03723013

 MMsINC code: MMs03057075
Type: Neutral
Formula: C18H21NOS
SMILES:   S(C)c1ccc(cc1)C1NCCc2c1ccc(OCC)c2
InChI:   InChI=1/C18H21NOS/c1-3-20-15-6-9-17-14(12-15)10-11-19-18(17)13-4-7-16(21-2)8-5-13/h4-9,12,18-19H,3,10-11H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.438 g/mol  logS: -4.47614  SlogP: 4.13777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122029  Sterimol/B1: 2.48461  Sterimol/B2: 2.9931  Sterimol/B3: 4.74204
  Sterimol/B4: 8.70454  Sterimol/L: 15.7575 
 
 Surface and Volume Properties
  Accessible surface: 554.346  Positive charged surface: 356.21  Negative charged surface: 198.136  Volume: 300.375
  Hydrophobic surface: 466.031  Hydrophilic surface: 88.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03057076
PUBCHEM-ZINC03723013