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ENAMINE-ZINC03293237

 MMsINC code: MMs01354426
Type: Tautomer
Formula: C24H25N5O3S2
SMILES:   s1cc(nc1NC(=O)c1cc(S(=O)(=O)N2CCN(CC2)C)ccc1)-c1c2c([nH]c1C)
cccc2
InChI:   InChI=1/C24H25N5O3S2/c1-16-22(19-8-3-4-9-20(19)25-16)21-15-33-24(26-21)27-23(30)17-6-5-7-18(14-17)34(31,32)29-12-10-28(2)11-13-29/h3-9,14-15,25H,10-13H2,1-2H3,(H,26,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.628 g/mol  logS: -5.785  SlogP: 3.78822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455876  Sterimol/B1: 2.40035  Sterimol/B2: 4.07356  Sterimol/B3: 5.82234
  Sterimol/B4: 6.78238  Sterimol/L: 23.3464 
 
 Surface and Volume Properties
  Accessible surface: 774.291  Positive charged surface: 468.826  Negative charged surface: 295.145  Volume: 445.125
  Hydrophobic surface: 629.231  Hydrophilic surface: 145.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Parent related molecule:


MMs01354425
ENAMINE-ZINC03293237