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ENAMINE-ZINC03220092

 MMsINC code: MMs01312849
Type: Tautomer
Formula: C28H26N4O3S2
SMILES:   s1c2c(nc1NC(=O)c1cc(S(=O)(=O)N3CCc4c3cccc4)ccc1)CCN(C2)Cc1cc
ccc1
InChI:   InChI=1/C28H26N4O3S2/c33-27(30-28-29-24-14-15-31(19-26(24)36-28)18-20-7-2-1-3-8-20)22-10-6-11-23(17-22)37(34,35)32-16-13-21-9-4-5-12-25(21)32/h1-12,17H,13-16,18-19H2,(H,29,30,33)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.673 g/mol  logS: -6.87659  SlogP: 5.23784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321525  Sterimol/B1: 3.64411  Sterimol/B2: 4.10227  Sterimol/B3: 4.40422
  Sterimol/B4: 6.67032  Sterimol/L: 23.8655 
 
 Surface and Volume Properties
  Accessible surface: 820.568  Positive charged surface: 478.581  Negative charged surface: 341.987  Volume: 481.375
  Hydrophobic surface: 695.991  Hydrophilic surface: 124.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs01312848
ENAMINE-ZINC03220092