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ENAMINE-ZINC06839900

 MMsINC code: MMs01702359
Type: Neutral
Formula: C17H20N2O3S2
SMILES:   s1cccc1S(=O)(=O)NCCC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C17H20N2O3S2/c20-16(10-11-18-24(21,22)17-9-4-12-23-17)19-15-8-3-6-13-5-1-2-7-14(13)15/h1-2,4-5,7,9,12,15,18H,3,6,8,10-11H2,(H,19,20)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.49 g/mol  logS: -3.91112  SlogP: 2.70577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470135  Sterimol/B1: 2.52095  Sterimol/B2: 2.57249  Sterimol/B3: 4.60068
  Sterimol/B4: 7.46246  Sterimol/L: 16.0685 
 
 Surface and Volume Properties
  Accessible surface: 609.005  Positive charged surface: 332.711  Negative charged surface: 276.294  Volume: 326
  Hydrophobic surface: 486.863  Hydrophilic surface: 122.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.