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ENAMINE-ZINC05263920

 MMsINC code: MMs01604970
Type: Neutral
Formula: C20H28N3O3S2+
SMILES:   S(CC(=O)N(CC(C)C)C1CCS(=O)(=O)C1)c1[nH+]cc(n1C)-c1ccccc1
InChI:   InChI=1/C20H27N3O3S2/c1-15(2)12-23(17-9-10-28(25,26)14-17)19(24)13-27-20-21-11-18(22(20)3)16-7-5-4-6-8-16/h4-8,11,15,17H,9-10,12-14H2,1-3H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.594 g/mol  logS: -5.13615  SlogP: 2.6292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533867  Sterimol/B1: 2.33671  Sterimol/B2: 3.46744  Sterimol/B3: 3.49888
  Sterimol/B4: 8.64237  Sterimol/L: 19.1996 
 
 Surface and Volume Properties
  Accessible surface: 680.803  Positive charged surface: 427.302  Negative charged surface: 253.502  Volume: 400.125
  Hydrophobic surface: 460.609  Hydrophilic surface: 220.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01604971
ENAMINE-ZINC05263920