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CHEMDIV-ZINC06819366

 MMsINC code: MMs01042918
Type: Neutral
Formula: C19H24N2O3S2
SMILES:   s1cccc1S(=O)(=O)NCC1CCC(CC1)C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C19H24N2O3S2/c1-14-4-2-5-17(12-14)21-19(22)16-9-7-15(8-10-16)13-20-26(23,24)18-6-3-11-25-18/h2-6,11-12,15-16,20H,7-10,13H2,1H3,(H,21,22)/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.544 g/mol  logS: -4.44695  SlogP: 3.77992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124164  Sterimol/B1: 2.28654  Sterimol/B2: 3.3204  Sterimol/B3: 5.72755
  Sterimol/B4: 8.2989  Sterimol/L: 17.6957 
 
 Surface and Volume Properties
  Accessible surface: 644.419  Positive charged surface: 365.281  Negative charged surface: 279.138  Volume: 359.5
  Hydrophobic surface: 543.036  Hydrophilic surface: 101.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.