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CHEMDIV-ZINC04972014

 MMsINC code: MMs00976736
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1cccc1CNC(=O)C1CCN(S(=O)(=O)c2c3ncccc3ccc2)CC1
InChI:   InChI=1/C20H21N3O3S2/c24-20(22-14-17-6-3-13-27-17)16-8-11-23(12-9-16)28(25,26)18-7-1-4-15-5-2-10-21-19(15)18/h1-7,10,13,16H,8-9,11-12,14H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -3.94298  SlogP: 3.2798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187969  Sterimol/B1: 2.51637  Sterimol/B2: 3.96431  Sterimol/B3: 5.97532
  Sterimol/B4: 7.39944  Sterimol/L: 16.2656 
 
 Surface and Volume Properties
  Accessible surface: 637.888  Positive charged surface: 360.892  Negative charged surface: 272.556  Volume: 370.375
  Hydrophobic surface: 535.263  Hydrophilic surface: 102.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.