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COMGENEX-ZINC06723244

 MMsINC code: MMs01193925
Type: Neutral
Formula: C21H18N4O3S
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.466 g/mol  logS: -3.79174  SlogP: 3.47817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464845  Sterimol/B1: 3.06232  Sterimol/B2: 3.19537  Sterimol/B3: 3.72168
  Sterimol/B4: 10.0136  Sterimol/L: 19.328 
 
 Surface and Volume Properties
  Accessible surface: 664.714  Positive charged surface: 373.95  Negative charged surface: 290.764  Volume: 369.25
  Hydrophobic surface: 474.088  Hydrophilic surface: 190.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01193926
COMGENEX-ZINC06723244