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COMGENEX-ZINC05096069

 MMsINC code: MMs01174182
Type: Neutral
Formula: C18H19ClN2OS
SMILES:   Clc1ccc(cc1)C1N(CCc2sccc12)C(=O)CNC1CC1
InChI:   InChI=1/C18H19ClN2OS/c19-13-3-1-12(2-4-13)18-15-8-10-23-16(15)7-9-21(18)17(22)11-20-14-5-6-14/h1-4,8,10,14,18,20H,5-7,9,11H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.882 g/mol  logS: -4.23707  SlogP: 3.72307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113057  Sterimol/B1: 2.53379  Sterimol/B2: 5.22243  Sterimol/B3: 5.26739
  Sterimol/B4: 7.70679  Sterimol/L: 15.1903 
 
 Surface and Volume Properties
  Accessible surface: 581.194  Positive charged surface: 330.539  Negative charged surface: 250.655  Volume: 321.75
  Hydrophobic surface: 512.902  Hydrophilic surface: 68.292
 
 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


MMs01174183
COMGENEX-ZINC05096069