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COMGENEX-ZINC06690652

 MMsINC code: MMs01186126
Type: Ionized
Formula: C19H20N3O3S-
SMILES:   s1cccc1C(=O)NCCc1nc2cc(ccc2n1CC(C)C)C(=O)[O-]
InChI:   InChI=1/C19H21N3O3S/c1-12(2)11-22-15-6-5-13(19(24)25)10-14(15)21-17(22)7-8-20-18(23)16-4-3-9-26-16/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,20,23)(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -4.27318  SlogP: 2.35617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428724  Sterimol/B1: 2.36741  Sterimol/B2: 2.76152  Sterimol/B3: 3.945
  Sterimol/B4: 8.12796  Sterimol/L: 18.9231 
 
 Surface and Volume Properties
  Accessible surface: 617.123  Positive charged surface: 334.185  Negative charged surface: 282.937  Volume: 349.375
  Hydrophobic surface: 439  Hydrophilic surface: 178.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01186125
COMGENEX-ZINC06690652