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ENAMINE-ZINC05936991

 MMsINC code: MMs01646035
Type: Neutral
Formula: C20H28N3O3S2+
SMILES:   s1cccc1S(=O)(=O)N1CC[NH+](CC1)CC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C20H27N3O3S2/c1-17(9-10-18-6-3-2-4-7-18)21-19(24)16-22-11-13-23(14-12-22)28(25,26)20-8-5-15-27-20/h2-8,15,17H,9-14,16H2,1H3,(H,21,24)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.594 g/mol  logS: -3.81671  SlogP: 0.77477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596302  Sterimol/B1: 2.42285  Sterimol/B2: 3.64008  Sterimol/B3: 3.93895
  Sterimol/B4: 9.76344  Sterimol/L: 16.9351 
 
 Surface and Volume Properties
  Accessible surface: 717.557  Positive charged surface: 436.998  Negative charged surface: 280.558  Volume: 401.125
  Hydrophobic surface: 587.53  Hydrophilic surface: 130.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01646036
ENAMINE-ZINC05936991