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CHEMDIV-ZINC04904710

MMsINC code: MMs00962826

Type: Neutral
Formula: C17H20N2O3S2
SMILES:   s1cccc1S(=O)(=O)N1CC(CCC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C17H20N2O3S2/c20-17(18-12-14-6-2-1-3-7-14)15-8-4-10-19(13-15)24(21,22)16-9-5-11-23-16/h1-3,5-7,9,11,15H,4,8,10,12-13H2,(H,18,20)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.49 g/mol  logS: -3.51278  SlogP: 2.7316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561529  Sterimol/B1: 3.83443  Sterimol/B2: 3.84634  Sterimol/B3: 4.4264
  Sterimol/B4: 4.82995  Sterimol/L: 19.1437 
 
 Surface and Volume Properties
  Accessible surface: 608.455  Positive charged surface: 333.346  Negative charged surface: 275.109  Volume: 328.125
  Hydrophobic surface: 511.634  Hydrophilic surface: 96.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.