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COMGENEX-ZINC05096070

 MMsINC code: MMs01174185
Type: Ionized
Formula: C18H20ClN2OS+
SMILES:   Clc1ccc(cc1)C1N(CCc2sccc12)C(=O)C[NH2+]C1CC1
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/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.89 g/mol  logS: -4.21268  SlogP: 2.69687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118285  Sterimol/B1: 2.88009  Sterimol/B2: 4.40526  Sterimol/B3: 5.97108
  Sterimol/B4: 6.80354  Sterimol/L: 15.4767 
 
 Surface and Volume Properties
  Accessible surface: 593.38  Positive charged surface: 332.781  Negative charged surface: 260.6  Volume: 329.25
  Hydrophobic surface: 501.279  Hydrophilic surface: 92.101
 
 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:


MMs01174184
COMGENEX-ZINC05096070