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COMGENEX-ZINC06690457

 MMsINC code: MMs01185851
Type: Ionized
Formula: C20H20N3O3S-
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)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -4.58177  SlogP: 3.2105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294131  Sterimol/B1: 2.52179  Sterimol/B2: 4.665  Sterimol/B3: 5.19064
  Sterimol/B4: 9.4595  Sterimol/L: 15.7254 
 
 Surface and Volume Properties
  Accessible surface: 612.669  Positive charged surface: 335.145  Negative charged surface: 277.524  Volume: 354.625
  Hydrophobic surface: 460.64  Hydrophilic surface: 152.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01185850
COMGENEX-ZINC06690457