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CHEMDIV-ZINC06901425

 MMsINC code: MMs01059285
Type: Neutral
Formula: C21H24N4O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc2c(n(cc2)CC(=O)NCc2cccnc2)cc1
InChI:   InChI=1/C21H24N4O3S/c26-21(23-15-17-5-4-9-22-14-17)16-24-12-8-18-13-19(6-7-20(18)24)29(27,28)25-10-2-1-3-11-25/h4-9,12-14H,1-3,10-11,15-16H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -2.91883  SlogP: 3.0601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306526  Sterimol/B1: 2.55396  Sterimol/B2: 3.30671  Sterimol/B3: 4.32286
  Sterimol/B4: 8.23167  Sterimol/L: 21.3332 
 
 Surface and Volume Properties
  Accessible surface: 692.648  Positive charged surface: 461.206  Negative charged surface: 226.326  Volume: 383.75
  Hydrophobic surface: 565.551  Hydrophilic surface: 127.097
 
 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.