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PUBCHEM-ZINC03741657

 MMsINC code: MMs03067042
Type: Neutral
Formula: C21H25ClN2OS
SMILES:   Clc1ccc2c([nH]c(-c3cc(SC)ccc3OC)c2CCCCN)c1C
InChI:   InChI=1/C21H25ClN2OS/c1-13-18(22)9-8-16-15(6-4-5-11-23)21(24-20(13)16)17-12-14(26-3)7-10-19(17)25-2/h7-10,12,24H,4-6,11,23H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.963 g/mol  logS: -6.16643  SlogP: 5.80859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248328  Sterimol/B1: 2.26341  Sterimol/B2: 3.69728  Sterimol/B3: 7.03744
  Sterimol/B4: 10.3769  Sterimol/L: 16.342 
 
 Surface and Volume Properties
  Accessible surface: 671.421  Positive charged surface: 421.167  Negative charged surface: 245.943  Volume: 379.25
  Hydrophobic surface: 544.917  Hydrophilic surface: 126.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03067043
PUBCHEM-ZINC03741657