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PUBCHEM-ZINC05140612

 MMsINC code: MMs03212341
Type: Neutral
Formula: C21H22N4O2S
SMILES:   S1C=2N(CCN=2)C(=O)C(NC(=O)c2ccccc2)C1c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H22N4O2S/c1-24(2)16-10-8-14(9-11-16)18-17(20(27)25-13-12-22-21(25)28-18)23-19(26)15-6-4-3-5-7-15/h3-11,17-18H,12-13H2,1-2H3,(H,23,26)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -5.1205  SlogP: 2.6328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127137  Sterimol/B1: 2.83888  Sterimol/B2: 3.14892  Sterimol/B3: 4.73918
  Sterimol/B4: 9.78403  Sterimol/L: 15.9296 
 
 Surface and Volume Properties
  Accessible surface: 651.228  Positive charged surface: 431.662  Negative charged surface: 219.566  Volume: 370.625
  Hydrophobic surface: 533.014  Hydrophilic surface: 118.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.