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IBS-ZINC02406570

 MMsINC code: MMs01853775
Type: Neutral
Formula: C20H19Cl2N3O3S2
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(N3CCN(S(=O)(=O)C)CC3)cc1)cc(Cl)cc2
InChI:   InChI=1/C20H19Cl2N3O3S2/c1-30(27,28)25-10-8-24(9-11-25)15-5-3-14(4-6-15)23-20(26)19-18(22)16-7-2-13(21)12-17(16)29-19/h2-7,12H,8-11H2,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.428 g/mol  logS: -6.43709  SlogP: 4.542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334341  Sterimol/B1: 2.1369  Sterimol/B2: 3.6178  Sterimol/B3: 5.21028
  Sterimol/B4: 5.81078  Sterimol/L: 22.681 
 
 Surface and Volume Properties
  Accessible surface: 702.51  Positive charged surface: 327.482  Negative charged surface: 370.141  Volume: 398.5
  Hydrophobic surface: 591.164  Hydrophilic surface: 111.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.