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ENAMINE-ZINC03352742

 MMsINC code: MMs01390627
Type: Neutral
Formula: C23H28N4O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)C(NC(=O)C)Cc2c3c([nH]c2)cccc3)
cc1
InChI:   InChI=1/C23H28N4O4S/c1-4-27(5-2)32(30,31)19-12-10-18(11-13-19)26-23(29)22(25-16(3)28)14-17-15-24-21-9-7-6-8-20(17)21/h6-13,15,22,24H,4-5,14H2,1-3H3,(H,25,28)(H,26,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.567 g/mol  logS: -4.45415  SlogP: 2.88427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293389  Sterimol/B1: 2.63807  Sterimol/B2: 2.76354  Sterimol/B3: 5.05634
  Sterimol/B4: 7.59942  Sterimol/L: 21.1389 
 
 Surface and Volume Properties
  Accessible surface: 712.653  Positive charged surface: 434.735  Negative charged surface: 275.302  Volume: 426.5
  Hydrophobic surface: 508.711  Hydrophilic surface: 203.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.