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NIH-ZINC04056880

 MMsINC code: MMs02529567
Type: Neutral
Formula: C23H27N3O2S2
SMILES:   s1cccc1C(N1CCN(CC1)c1ccccc1)C(NS(=O)(=O)c1ccccc1)C
InChI:   InChI=1/C23H27N3O2S2/c1-19(24-30(27,28)21-11-6-3-7-12-21)23(22-13-8-18-29-22)26-16-14-25(15-17-26)20-9-4-2-5-10-20/h2-13,18-19,23-24H,14-17H2,1H3/t19-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.62 g/mol  logS: -4.89312  SlogP: 4.0739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12348  Sterimol/B1: 2.99525  Sterimol/B2: 4.9701  Sterimol/B3: 5.9063
  Sterimol/B4: 8.14778  Sterimol/L: 16.8287 
 
 Surface and Volume Properties
  Accessible surface: 679.49  Positive charged surface: 377.662  Negative charged surface: 301.828  Volume: 410.625
  Hydrophobic surface: 589.529  Hydrophilic surface: 89.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02529568
NIH-ZINC04056880