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ASINEX-ZINC01332312

 MMsINC code: MMs00237825
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S=C(N(CC1=Cc2cc(OCC)ccc2NC1=O)CC(O)C)NCc1ccccc1
InChI:   InChI=1/C23H27N3O3S/c1-3-29-20-9-10-21-18(12-20)11-19(22(28)25-21)15-26(14-16(2)27)23(30)24-13-17-7-5-4-6-8-17/h4-12,16,27H,3,13-15H2,1-2H3,(H,24,30)(H,25,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -5.85632  SlogP: 3.4447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709479  Sterimol/B1: 3.23096  Sterimol/B2: 4.40487  Sterimol/B3: 4.43431
  Sterimol/B4: 8.21936  Sterimol/L: 19.4637 
 
 Surface and Volume Properties
  Accessible surface: 727.83  Positive charged surface: 466.398  Negative charged surface: 261.432  Volume: 413.75
  Hydrophobic surface: 535.607  Hydrophilic surface: 192.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.