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CHEMDIV-ZINC05067139

 MMsINC code: MMs00986468
Type: Neutral
Formula: C21H21N3O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NCc1ccccc1)c1c2ncccc2ccc1
InChI:   InChI=1/C21H21N3O3S/c25-21(23-15-16-7-2-1-3-8-16)18-11-6-14-24(18)28(26,27)19-12-4-9-17-10-5-13-22-20(17)19/h1-5,7-10,12-13,18H,6,11,14-15H2,(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -4.37983  SlogP: 2.9707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935356  Sterimol/B1: 3.59058  Sterimol/B2: 4.42724  Sterimol/B3: 4.5316
  Sterimol/B4: 6.72843  Sterimol/L: 17.2968 
 
 Surface and Volume Properties
  Accessible surface: 636.111  Positive charged surface: 377.283  Negative charged surface: 253.525  Volume: 364.5
  Hydrophobic surface: 556.305  Hydrophilic surface: 79.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.