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COMGENEX-ZINC06690439

 MMsINC code: MMs01185820
Type: Ionized
Formula: C19H20N3O3S-
SMILES:   s1cccc1C(=O)NCCc1nc2cc(ccc2n1C(CC)C)C(=O)[O-]
InChI:   InChI=1/C19H21N3O3S/c1-3-12(2)22-15-7-6-13(19(24)25)11-14(15)21-17(22)8-9-20-18(23)16-5-4-10-26-16/h4-7,10-12H,3,8-9H2,1-2H3,(H,20,23)(H,24,25)/p-1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -4.39862  SlogP: 2.50027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486414  Sterimol/B1: 2.2831  Sterimol/B2: 2.49766  Sterimol/B3: 5.05003
  Sterimol/B4: 8.26864  Sterimol/L: 19.0385 
 
 Surface and Volume Properties
  Accessible surface: 614.883  Positive charged surface: 323.707  Negative charged surface: 291.176  Volume: 348.125
  Hydrophobic surface: 434.729  Hydrophilic surface: 180.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs01185819
COMGENEX-ZINC06690439