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PUBCHEM-ZINC02049802

 MMsINC code: MMs02866207
Type: Neutral
Formula: C16H16ClNOS
SMILES:   Clc1cc2CC(NCCO)c3c(Sc2cc1)cccc3
InChI:   InChI=1/C16H16ClNOS/c17-12-5-6-15-11(9-12)10-14(18-7-8-19)13-3-1-2-4-16(13)20-15/h1-6,9,14,18-19H,7-8,10H2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.829 g/mol  logS: -4.68626  SlogP: 3.76577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875482  Sterimol/B1: 2.66301  Sterimol/B2: 3.31771  Sterimol/B3: 4.46256
  Sterimol/B4: 9.0316  Sterimol/L: 13.7348 
 
 Surface and Volume Properties
  Accessible surface: 516.761  Positive charged surface: 281.065  Negative charged surface: 235.696  Volume: 280.75
  Hydrophobic surface: 427.693  Hydrophilic surface: 89.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02866208
PUBCHEM-ZINC02049802