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ASINEX-ZINC01324850

 MMsINC code: MMs00234775
Type: Neutral
Formula: C19H24N2O3S2
SMILES:   s1cccc1CNS(=O)(=O)c1ccc(cc1)C(=O)NC1CCCCC1C
InChI:   InChI=1/C19H24N2O3S2/c1-14-5-2-3-7-18(14)21-19(22)15-8-10-17(11-9-15)26(23,24)20-13-16-6-4-12-25-16/h4,6,8-12,14,18,20H,2-3,5,7,13H2,1H3,(H,21,22)/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.544 g/mol  logS: -4.61647  SlogP: 3.8015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470599  Sterimol/B1: 2.39925  Sterimol/B2: 3.66959  Sterimol/B3: 3.99478
  Sterimol/B4: 7.87006  Sterimol/L: 19.8027 
 
 Surface and Volume Properties
  Accessible surface: 656.098  Positive charged surface: 365.763  Negative charged surface: 290.335  Volume: 362.625
  Hydrophobic surface: 519.761  Hydrophilic surface: 136.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.