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ENAMINE-ZINC02631434

 MMsINC code: MMs01262567
Type: Neutral
Formula: C22H29N3O6S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(NC(=O)C(NC(=O)c2cc(OC)cc(OC)c2)C(C)C)c
c1
InChI:   InChI=1/C22H29N3O6S/c1-14(2)20(24-21(26)15-11-17(30-5)13-18(12-15)31-6)22(27)23-16-7-9-19(10-8-16)32(28,29)25(3)4/h7-14,20H,1-6H3,(H,23,27)(H,24,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.555 g/mol  logS: -4.27251  SlogP: 2.3472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691107  Sterimol/B1: 2.17491  Sterimol/B2: 3.52231  Sterimol/B3: 6.10571
  Sterimol/B4: 8.93943  Sterimol/L: 20.4074 
 
 Surface and Volume Properties
  Accessible surface: 763.569  Positive charged surface: 534.014  Negative charged surface: 229.556  Volume: 427.875
  Hydrophobic surface: 593.123  Hydrophilic surface: 170.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.