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COMGENEX-ZINC04589285

 MMsINC code: MMs01150032
Type: Neutral
Formula: C18H19ClN2OS
SMILES:   Clc1ccc(cc1)C1N(CCc2sccc12)C(=O)CNCC=C
InChI:   InChI=1/C18H19ClN2OS/c1-2-9-20-12-17(22)21-10-7-16-15(8-11-23-16)18(21)13-3-5-14(19)6-4-13/h2-6,8,11,18,20H,1,7,9-10,12H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.882 g/mol  logS: -4.18092  SlogP: 3.74667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123355  Sterimol/B1: 3.23442  Sterimol/B2: 4.44166  Sterimol/B3: 6.10649
  Sterimol/B4: 6.23792  Sterimol/L: 16.0538 
 
 Surface and Volume Properties
  Accessible surface: 593.279  Positive charged surface: 309.861  Negative charged surface: 283.418  Volume: 326
  Hydrophobic surface: 486.337  Hydrophilic surface: 106.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01150033
COMGENEX-ZINC04589285