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ASINEX-ZINC00722345

 MMsINC code: MMs00153462
Type: Neutral
Formula: C22H28N2O2S
SMILES:   s1c2c(CCC2)c(C(=O)N(CCC)CCC)c1NC(=O)c1ccccc1C
InChI:   InChI=1/C22H28N2O2S/c1-4-13-24(14-5-2)22(26)19-17-11-8-12-18(17)27-21(19)23-20(25)16-10-7-6-9-15(16)3/h6-7,9-10H,4-5,8,11-14H2,1-3H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.544 g/mol  logS: -5.46549  SlogP: 5.05966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144956  Sterimol/B1: 2.07868  Sterimol/B2: 5.50864  Sterimol/B3: 7.1515
  Sterimol/B4: 7.29739  Sterimol/L: 15.4162 
 
 Surface and Volume Properties
  Accessible surface: 663.617  Positive charged surface: 439.745  Negative charged surface: 223.872  Volume: 386.875
  Hydrophobic surface: 579.525  Hydrophilic surface: 84.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.