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COMGENEX-ZINC06764698

 MMsINC code: MMs01200126
Type: Ionized
Formula: C22H22N3O2S-
SMILES:   S(Cc1cc(ccc1)C(=O)[O-])c1nc(cc(n1)N(CCC)C)-c1ccccc1
InChI:   InChI=1/C22H23N3O2S/c1-3-12-25(2)20-14-19(17-9-5-4-6-10-17)23-22(24-20)28-15-16-8-7-11-18(13-16)21(26)27/h4-11,13-14H,3,12,15H2,1-2H3,(H,26,27)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -7.07146  SlogP: 3.912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062406  Sterimol/B1: 3.33955  Sterimol/B2: 3.92746  Sterimol/B3: 4.53541
  Sterimol/B4: 9.62991  Sterimol/L: 18.274 
 
 Surface and Volume Properties
  Accessible surface: 698.712  Positive charged surface: 402.238  Negative charged surface: 291.822  Volume: 385.75
  Hydrophobic surface: 515.362  Hydrophilic surface: 183.35
 
 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:


MMs01200125
COMGENEX-ZINC06764698