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PUBCHEM-ZINC06930339

 MMsINC code: MMs03905312
Type: Neutral
Formula: C20H24N4O2S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(=O)NC1CCCCC1C)c1ncccn1
InChI:   InChI=1/C20H24N4O2S/c1-14-5-2-3-6-17(14)24-19(26)15-7-9-16(10-8-15)23-18(25)13-27-20-21-11-4-12-22-20/h4,7-12,14,17H,2-3,5-6,13H2,1H3,(H,23,25)(H,24,26)/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.504 g/mol  logS: -5.72635  SlogP: 3.5159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388213  Sterimol/B1: 2.19904  Sterimol/B2: 3.84696  Sterimol/B3: 4.40648
  Sterimol/B4: 6.67435  Sterimol/L: 21.5216 
 
 Surface and Volume Properties
  Accessible surface: 678.287  Positive charged surface: 454.559  Negative charged surface: 223.728  Volume: 366.25
  Hydrophobic surface: 517.428  Hydrophilic surface: 160.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.