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ENAMINE-ZINC02658460

 MMsINC code: MMs01280620
Type: Neutral
Formula: C21H20ClN3O5S2
SMILES:   Clc1ccc(cc1)\C=C/1\SC(=O)N(CCNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2)
C\1=O
InChI:   InChI=1/C21H20ClN3O5S2/c1-24(2)32(29,30)17-5-3-4-15(13-17)19(26)23-10-11-25-20(27)18(31-21(25)28)12-14-6-8-16(22)9-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,23,26)/b18-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.992 g/mol  logS: -5.57299  SlogP: 3.0566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258572  Sterimol/B1: 2.27092  Sterimol/B2: 3.84082  Sterimol/B3: 3.88652
  Sterimol/B4: 7.44237  Sterimol/L: 24.2836 
 
 Surface and Volume Properties
  Accessible surface: 742.874  Positive charged surface: 384.974  Negative charged surface: 357.9  Volume: 416.625
  Hydrophobic surface: 540.84  Hydrophilic surface: 202.034
 
 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: 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.