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ENAMINE-ZINC06601961

 MMsINC code: MMs01683056
Type: Neutral
Formula: C20H26N3O3S2+
SMILES:   s1cccc1S(=O)(=O)N1Cc2c(CC1C(=O)N1CC[NH+](CC1)CC)cccc2
InChI:   InChI=1/C20H25N3O3S2/c1-2-21-9-11-22(12-10-21)20(24)18-14-16-6-3-4-7-17(16)15-23(18)28(25,26)19-8-5-13-27-19/h3-8,13,18H,2,9-12,14-15H2,1H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.578 g/mol  logS: -3.63135  SlogP: 0.87707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119505  Sterimol/B1: 2.28409  Sterimol/B2: 5.19613  Sterimol/B3: 5.50775
  Sterimol/B4: 6.73211  Sterimol/L: 16.4681 
 
 Surface and Volume Properties
  Accessible surface: 632.946  Positive charged surface: 403.516  Negative charged surface: 229.43  Volume: 391.125
  Hydrophobic surface: 532.557  Hydrophilic surface: 100.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01683057
ENAMINE-ZINC06601961