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CHEMDIV-ZINC02938981

 MMsINC code: MMs00894335
Type: Neutral
Formula: C21H28N2O3S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(=O)NCc1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H28N2O3S/c1-5-17(4)20(21(24)22-14-18-10-6-15(2)7-11-18)23-27(25,26)19-12-8-16(3)9-13-19/h6-13,17,20,23H,5,14H2,1-4H3,(H,22,24)/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.532 g/mol  logS: -5.35714  SlogP: 3.57924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161003  Sterimol/B1: 2.22232  Sterimol/B2: 3.21898  Sterimol/B3: 6.42276
  Sterimol/B4: 10.465  Sterimol/L: 15.9804 
 
 Surface and Volume Properties
  Accessible surface: 660.926  Positive charged surface: 391.588  Negative charged surface: 269.338  Volume: 382.25
  Hydrophobic surface: 534.911  Hydrophilic surface: 126.015
 
 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.