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ASINEX-ZINC00884986

 MMsINC code: MMs00207640
Type: Neutral
Formula: C23H27N3O2S
SMILES:   S=C(Nc1ccc(cc1C)C)N(CC1=Cc2c(NC1=O)c(C)c(cc2)C)CCO
InChI:   InChI=1/C23H27N3O2S/c1-14-5-8-20(16(3)11-14)24-23(29)26(9-10-27)13-19-12-18-7-6-15(2)17(4)21(18)25-22(19)28/h5-8,11-12,27H,9-10,13H2,1-4H3,(H,24,29)(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -6.47626  SlogP: 3.94708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500159  Sterimol/B1: 2.48627  Sterimol/B2: 3.55047  Sterimol/B3: 4.34185
  Sterimol/B4: 9.72313  Sterimol/L: 18.4496 
 
 Surface and Volume Properties
  Accessible surface: 675.676  Positive charged surface: 430.192  Negative charged surface: 245.484  Volume: 403
  Hydrophobic surface: 547.696  Hydrophilic surface: 127.98
 
 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.