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PUBCHEM-ZINC06910473

 MMsINC code: MMs03900441
Type: Neutral
Formula: C24H27N3O2S
SMILES:   s1cccc1C(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(N(CC)CC)cc1
InChI:   InChI=1/C24H27N3O2S/c1-3-27(4-2)20-14-12-19(13-15-20)25-23(28)21(17-18-9-6-5-7-10-18)26-24(29)22-11-8-16-30-22/h5-16,21H,3-4,17H2,1-2H3,(H,25,28)(H,26,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -5.74531  SlogP: 4.57407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436169  Sterimol/B1: 2.14082  Sterimol/B2: 4.83866  Sterimol/B3: 5.49521
  Sterimol/B4: 7.19945  Sterimol/L: 18.3264 
 
 Surface and Volume Properties
  Accessible surface: 714.672  Positive charged surface: 425.251  Negative charged surface: 289.422  Volume: 413.375
  Hydrophobic surface: 600.911  Hydrophilic surface: 113.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.