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CHEMDIV-ZINC02939002

 MMsINC code: MMs00894352
Type: Neutral
Formula: C21H28N2O3S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(=O)NCCc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C21H28N2O3S/c1-4-17(3)20(21(24)22-15-14-18-8-6-5-7-9-18)23-27(25,26)19-12-10-16(2)11-13-19/h5-13,17,20,23H,4,14-15H2,1-3H3,(H,22,24)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.532 g/mol  logS: -4.94469  SlogP: 3.04689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800943  Sterimol/B1: 2.56842  Sterimol/B2: 4.11015  Sterimol/B3: 5.60939
  Sterimol/B4: 6.64614  Sterimol/L: 19.852 
 
 Surface and Volume Properties
  Accessible surface: 654.366  Positive charged surface: 377.92  Negative charged surface: 276.446  Volume: 379.75
  Hydrophobic surface: 519.151  Hydrophilic surface: 135.215
 
 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.