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COMGENEX-ZINC06690650

 MMsINC code: MMs01186121
Type: Neutral
Formula: C19H19N3O3S
SMILES:   s1cccc1C(=O)N1CCCC1c1nc2cc(ccc2n1CC)C(O)=O
InChI:   InChI=1/C19H19N3O3S/c1-2-21-14-8-7-12(19(24)25)11-13(14)20-17(21)15-5-3-9-22(15)18(23)16-6-4-10-26-16/h4,6-8,10-11,15H,2-3,5,9H2,1H3,(H,24,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.445 g/mol  logS: -3.99411  SlogP: 4.1551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220568  Sterimol/B1: 2.03674  Sterimol/B2: 2.44058  Sterimol/B3: 7.26537
  Sterimol/B4: 7.79079  Sterimol/L: 15.4288 
 
 Surface and Volume Properties
  Accessible surface: 599.708  Positive charged surface: 354.577  Negative charged surface: 245.131  Volume: 338.875
  Hydrophobic surface: 447.483  Hydrophilic surface: 152.225
 
 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


MMs01186122
COMGENEX-ZINC06690650