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COMGENEX-ZINC04589285

 MMsINC code: MMs01150033
Type: Ionized
Formula: C18H20ClN2OS+
SMILES:   Clc1ccc(cc1)C1N(CCc2sccc12)C(=O)C[NH2+]CC=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/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.89 g/mol  logS: -4.15653  SlogP: 2.72047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104958  Sterimol/B1: 3.03184  Sterimol/B2: 4.35901  Sterimol/B3: 6.01153
  Sterimol/B4: 6.65966  Sterimol/L: 15.7437 
 
 Surface and Volume Properties
  Accessible surface: 601.996  Positive charged surface: 335.572  Negative charged surface: 266.425  Volume: 331.125
  Hydrophobic surface: 493.556  Hydrophilic surface: 108.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01150032
COMGENEX-ZINC04589285