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PUBCHEM-ZINC03703049

 MMsINC code: MMs03049828
Type: Neutral
Formula: C16H19NO2S
SMILES:   s1ccc(C)c1C1NCCc2c1ccc(OC)c2OC
InChI:   InChI=1/C16H19NO2S/c1-10-7-9-20-16(10)14-11-4-5-13(18-2)15(19-3)12(11)6-8-17-14/h4-5,7,9,14,17H,6,8H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -3.14505  SlogP: 3.40429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126912  Sterimol/B1: 1.969  Sterimol/B2: 4.68663  Sterimol/B3: 6.083
  Sterimol/B4: 6.16579  Sterimol/L: 13.2003 
 
 Surface and Volume Properties
  Accessible surface: 518.566  Positive charged surface: 371.976  Negative charged surface: 146.59  Volume: 282.625
  Hydrophobic surface: 482.311  Hydrophilic surface: 36.255
 
 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


MMs03049829
PUBCHEM-ZINC03703049