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COMGENEX-ZINC06723244

 MMsINC code: MMs01193926
Type: Ionized
Formula: C21H17N4O3S-
SMILES:   s1cccc1C(=O)NCCc1nc2cc(ccc2n1Cc1cccnc1)C(=O)[O-]
InChI:   InChI=1/C21H18N4O3S/c26-20(18-4-2-10-29-18)23-9-7-19-24-16-11-15(21(27)28)5-6-17(16)25(19)13-14-3-1-8-22-12-14/h1-6,8,10-12H,7,9,13H2,(H,23,26)(H,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.458 g/mol  logS: -4.05219  SlogP: 2.14347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675827  Sterimol/B1: 2.62411  Sterimol/B2: 3.09307  Sterimol/B3: 4.03846
  Sterimol/B4: 11.0643  Sterimol/L: 18.7346 
 
 Surface and Volume Properties
  Accessible surface: 674.184  Positive charged surface: 348.212  Negative charged surface: 325.972  Volume: 368.125
  Hydrophobic surface: 490.835  Hydrophilic surface: 183.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01193925
COMGENEX-ZINC06723244