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ENAMINE-ZINC03565095

 MMsINC code: MMs01510997
Type: Neutral
Formula: C22H28N4O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(C(=O)Nc1cc([N+](=O)[O-])ccc1)C)c1ccc(c
c1)C(C)C
InChI:   InChI=1/C22H28N4O5S/c1-16(2)18-7-9-21(10-8-18)32(30,31)25-13-11-24(12-14-25)17(3)22(27)23-19-5-4-6-20(15-19)26(28)29/h4-10,15-17H,11-14H2,1-3H3,(H,23,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.555 g/mol  logS: -5.9634  SlogP: 3.0517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667067  Sterimol/B1: 3.21597  Sterimol/B2: 3.48785  Sterimol/B3: 4.83102
  Sterimol/B4: 7.99697  Sterimol/L: 20.3132 
 
 Surface and Volume Properties
  Accessible surface: 725.805  Positive charged surface: 418.364  Negative charged surface: 307.44  Volume: 420.125
  Hydrophobic surface: 495.286  Hydrophilic surface: 230.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs01510998
ENAMINE-ZINC03565095