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COMGENEX-ZINC06765652

 MMsINC code: MMs01201173
Type: Ionized
Formula: C18H22N3O2S-
SMILES:   S(Cc1cc(ccc1)C(=O)[O-])c1nc(cc(n1)N(CCC)C)CC
InChI:   InChI=1/C18H23N3O2S/c1-4-9-21(3)16-11-15(5-2)19-18(20-16)24-12-13-7-6-8-14(10-13)17(22)23/h6-8,10-11H,4-5,9,12H2,1-3H3,(H,22,23)/p-1

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Potential Energy
Epot(MMFF94)=25.2603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -5.19144  SlogP: 2.80737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660555  Sterimol/B1: 3.33505  Sterimol/B2: 4.15645  Sterimol/B3: 4.43698
  Sterimol/B4: 6.89439  Sterimol/L: 18.2316 
 
 Surface and Volume Properties
  Accessible surface: 646.039  Positive charged surface: 404.944  Negative charged surface: 241.095  Volume: 343.5
  Hydrophobic surface: 447.539  Hydrophilic surface: 198.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01201172
COMGENEX-ZINC06765652