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PUBCHEM-ZINC06482419

 MMsINC code: MMs03758763
Type: Neutral
Formula: C18H24ClNO2S
SMILES:   Clc1ccc(cc1)C1CC2N(C(CC2)C1C(OC)=O)CCCS
InChI:   InChI=1/C18H24ClNO2S/c1-22-18(21)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)20(14)9-2-10-23/h3-6,14-17,23H,2,7-11H2,1H3/t14-,15-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=380.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.914 g/mol  logS: -4.18452  SlogP: 3.7694  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152924  Sterimol/B1: 2.49736  Sterimol/B2: 3.94248  Sterimol/B3: 4.34073
  Sterimol/B4: 8.4146  Sterimol/L: 15.5837 
 
 Surface and Volume Properties
  Accessible surface: 561.419  Positive charged surface: 358.418  Negative charged surface: 203.001  Volume: 321.75
  Hydrophobic surface: 477.359  Hydrophilic surface: 84.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03758764
PUBCHEM-ZINC06482419