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ASINEX-ZINC04132986

 MMsINC code: MMs00308866
Type: Neutral
Formula: C20H29N3O2S
SMILES:   S=C(N(CC1=Cc2cc(C)c(cc2NC1=O)C)CCCO)NCCCC
InChI:   InChI=1/C20H29N3O2S/c1-4-5-7-21-20(26)23(8-6-9-24)13-17-12-16-10-14(2)15(3)11-18(16)22-19(17)25/h10-12,24H,4-9,13H2,1-3H3,(H,21,26)(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.537 g/mol  logS: -5.57743  SlogP: 2.99794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126627  Sterimol/B1: 3.05625  Sterimol/B2: 3.13608  Sterimol/B3: 6.41865
  Sterimol/B4: 8.33233  Sterimol/L: 17.6536 
 
 Surface and Volume Properties
  Accessible surface: 668.085  Positive charged surface: 461.547  Negative charged surface: 206.538  Volume: 376.875
  Hydrophobic surface: 487.076  Hydrophilic surface: 181.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.