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PUBCHEM-ZINC04682202

 MMsINC code: MMs03155620
Type: Neutral
Formula: C21H28N2O3S
SMILES:   S(=O)(=O)(NCC(C)C)c1ccc(cc1)CCC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C21H28N2O3S/c1-16(2)15-22-27(25,26)20-12-9-18(10-13-20)11-14-21(24)23-17(3)19-7-5-4-6-8-19/h4-10,12-13,16-17,22H,11,14-15H2,1-3H3,(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.532 g/mol  logS: -4.13824  SlogP: 3.52637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305336  Sterimol/B1: 2.45025  Sterimol/B2: 3.54509  Sterimol/B3: 3.78046
  Sterimol/B4: 7.11849  Sterimol/L: 22.0658 
 
 Surface and Volume Properties
  Accessible surface: 707.711  Positive charged surface: 425.562  Negative charged surface: 282.149  Volume: 384.625
  Hydrophobic surface: 533.143  Hydrophilic surface: 174.568
 
 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.