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PUBCHEM-ZINC01141368

 MMsINC code: MMs02777986
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NC(CC)C)c1ccc(cc1)C)C
InChI:   InChI=1/C21H27N3O4S/c1-5-16(3)22-21(26)18-8-6-7-9-19(18)23-20(25)14-24(29(4,27)28)17-12-10-15(2)11-13-17/h6-13,16H,5,14H2,1-4H3,(H,22,26)(H,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -4.77111  SlogP: 2.92802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110973  Sterimol/B1: 3.70594  Sterimol/B2: 3.99623  Sterimol/B3: 5.61356
  Sterimol/B4: 7.15546  Sterimol/L: 18.5965 
 
 Surface and Volume Properties
  Accessible surface: 701.648  Positive charged surface: 423.126  Negative charged surface: 278.523  Volume: 396.125
  Hydrophobic surface: 550.014  Hydrophilic surface: 151.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.