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AURORAFEINCHEMIE-ZINC02628788

 MMsINC code: MMs00455210
Type: Neutral
Formula: C20H22N4O2S
SMILES:   S(CCC(NC(=O)c1ccc(NC(=O)C)cc1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C20H22N4O2S/c1-13(25)21-15-9-7-14(8-10-15)20(26)24-18(11-12-27-2)19-22-16-5-3-4-6-17(16)23-19/h3-10,18H,11-12H2,1-2H3,(H,21,25)(H,22,23)(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -4.95353  SlogP: 3.841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346382  Sterimol/B1: 3.01863  Sterimol/B2: 3.70884  Sterimol/B3: 3.87167
  Sterimol/B4: 10.9442  Sterimol/L: 18.4608 
 
 Surface and Volume Properties
  Accessible surface: 681.156  Positive charged surface: 392.629  Negative charged surface: 288.527  Volume: 364.25
  Hydrophobic surface: 536.099  Hydrophilic surface: 145.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.