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ENAMINE-ZINC02641851

 MMsINC code: MMs01269512
Type: Ionized
Formula: C24H20N5O2S2-
SMILES:   s1cccc1-c1nnc(SCc2nc3cc(ccc3n2CC)C(=O)[O-])n1Cc1ccccc1
InChI:   InChI=1/C24H21N5O2S2/c1-2-28-19-11-10-17(23(30)31)13-18(19)25-21(28)15-33-24-27-26-22(20-9-6-12-32-20)29(24)14-16-7-4-3-5-8-16/h3-13H,2,14-15H2,1H3,(H,30,31)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.589 g/mol  logS: -8.04713  SlogP: 4.8795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546146  Sterimol/B1: 3.1091  Sterimol/B2: 3.57571  Sterimol/B3: 4.47701
  Sterimol/B4: 7.19537  Sterimol/L: 20.748 
 
 Surface and Volume Properties
  Accessible surface: 722.62  Positive charged surface: 359.567  Negative charged surface: 363.053  Volume: 433.625
  Hydrophobic surface: 517.954  Hydrophilic surface: 204.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Parent related molecule:


MMs01269511
ENAMINE-ZINC02641851