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ENAMINE-ZINC02645228

 MMsINC code: MMs01271670
Type: Tautomer
Formula: C22H27N5O3S2
SMILES:   s1c2CCCc2c2c1nc(nc2NCCc1ccc(S(=O)(=O)N)cc1)CN1CCOCC1
InChI:   InChI=1/C22H27N5O3S2/c23-32(28,29)16-6-4-15(5-7-16)8-9-24-21-20-17-2-1-3-18(17)31-22(20)26-19(25-21)14-27-10-12-30-13-11-27/h4-7H,1-3,8-14H2,(H2,23,28,29)(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.622 g/mol  logS: -5.28471  SlogP: 2.58051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080632  Sterimol/B1: 2.795  Sterimol/B2: 4.8281  Sterimol/B3: 6.80052
  Sterimol/B4: 8.95252  Sterimol/L: 18.3733 
 
 Surface and Volume Properties
  Accessible surface: 760.331  Positive charged surface: 512.86  Negative charged surface: 241.72  Volume: 423
  Hydrophobic surface: 561.486  Hydrophilic surface: 198.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs01271669
ENAMINE-ZINC02645228