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CHEMDIV-ZINC01088663

 MMsINC code: MMs00862525
Type: Neutral
Formula: C21H22N4O3S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)C(CC)c2ccccc2)cc1
InChI:   InChI=1/C21H22N4O3S/c1-3-19(16-7-5-4-6-8-16)20(26)24-17-9-11-18(12-10-17)29(27,28)25-21-22-14-13-15(2)23-21/h4-14,19H,3H2,1-2H3,(H,24,26)(H,22,23,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -5.61316  SlogP: 3.71812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106668  Sterimol/B1: 2.39748  Sterimol/B2: 4.1942  Sterimol/B3: 6.31171
  Sterimol/B4: 6.88025  Sterimol/L: 17.47 
 
 Surface and Volume Properties
  Accessible surface: 680.707  Positive charged surface: 407.342  Negative charged surface: 273.365  Volume: 376.5
  Hydrophobic surface: 523.74  Hydrophilic surface: 156.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.