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COMGENEX-ZINC05096070

 MMsINC code: MMs01174184
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1181 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: 0.115574  Sterimol/B1: 3.29681  Sterimol/B2: 4.26225  Sterimol/B3: 5.00213
  Sterimol/B4: 7.55079  Sterimol/L: 14.6875 
 
 Surface and Volume Properties
  Accessible surface: 582.025  Positive charged surface: 297.991  Negative charged surface: 284.033  Volume: 322.75
  Hydrophobic surface: 493.851  Hydrophilic surface: 88.174
 
 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


MMs01174185
COMGENEX-ZINC05096070