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COMGENEX-ZINC06690457

 MMsINC code: MMs01185850
Type: Neutral
Formula: C20H21N3O3S
SMILES:   s1cccc1C(=O)N1CCCC1c1nc2cc(ccc2n1C(C)C)C(O)=O
InChI:   InChI=1/C20H21N3O3S/c1-12(2)23-15-8-7-13(20(25)26)11-14(15)21-18(23)16-5-3-9-22(16)19(24)17-6-4-10-27-17/h4,6-8,10-12,16H,3,5,9H2,1-2H3,(H,25,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -4.32132  SlogP: 4.5452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209302  Sterimol/B1: 2.42264  Sterimol/B2: 4.14203  Sterimol/B3: 5.06526
  Sterimol/B4: 9.20156  Sterimol/L: 15.3589 
 
 Surface and Volume Properties
  Accessible surface: 615.837  Positive charged surface: 356.778  Negative charged surface: 259.06  Volume: 354.75
  Hydrophobic surface: 445.706  Hydrophilic surface: 170.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01185851
COMGENEX-ZINC06690457