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PUBCHEM-ZINC02049802

 MMsINC code: MMs02866208
Type: Ionized
Formula: C16H17ClNOS+
SMILES:   Clc1cc2CC([NH2+]CCO)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/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.837 g/mol  logS: -4.66187  SlogP: 2.73957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1168  Sterimol/B1: 2.85167  Sterimol/B2: 3.17131  Sterimol/B3: 5.26343
  Sterimol/B4: 8.44321  Sterimol/L: 13.731 
 
 Surface and Volume Properties
  Accessible surface: 523.263  Positive charged surface: 297.545  Negative charged surface: 225.718  Volume: 287.625
  Hydrophobic surface: 431.776  Hydrophilic surface: 91.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02866207
PUBCHEM-ZINC02049802