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PUBCHEM-ZINC03035678

 MMsINC code: MMs02983796
Type: Neutral
Formula: C20H26N4OS
SMILES:   S=C(N(Cc1ccccc1)Cc1cccnc1)NCC(=O)NC(CC)C
InChI:   InChI=1/C20H26N4OS/c1-3-16(2)23-19(25)13-22-20(26)24(14-17-8-5-4-6-9-17)15-18-10-7-11-21-12-18/h4-12,16H,3,13-15H2,1-2H3,(H,22,26)(H,23,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.521 g/mol  logS: -4.25834  SlogP: 3.4058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607687  Sterimol/B1: 2.8897  Sterimol/B2: 3.80427  Sterimol/B3: 5.37084
  Sterimol/B4: 9.98391  Sterimol/L: 15.9499 
 
 Surface and Volume Properties
  Accessible surface: 654.415  Positive charged surface: 424.697  Negative charged surface: 229.718  Volume: 373.75
  Hydrophobic surface: 500.687  Hydrophilic surface: 153.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.