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CHEMDIV-ZINC05066945

 MMsINC code: MMs00986403
Type: Neutral
Formula: C21H21N3O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)Nc1ccccc1C)c1c2ncccc2ccc1
InChI:   InChI=1/C21H21N3O3S/c1-15-7-2-3-10-17(15)23-21(25)18-11-6-14-24(18)28(26,27)19-12-4-8-16-9-5-13-22-20(16)19/h2-5,7-10,12-13,18H,6,11,14H2,1H3,(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -4.59626  SlogP: 3.33502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147323  Sterimol/B1: 3.5598  Sterimol/B2: 3.63387  Sterimol/B3: 4.73198
  Sterimol/B4: 7.46622  Sterimol/L: 16.2545 
 
 Surface and Volume Properties
  Accessible surface: 614.809  Positive charged surface: 364.877  Negative charged surface: 245.206  Volume: 362
  Hydrophobic surface: 552.127  Hydrophilic surface: 62.682
 
 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.