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ASINEX-ZINC00903659

 MMsINC code: MMs00213790
Type: Neutral
Formula: C24H27N3O2S
SMILES:   s1cccc1CN(C(=O)c1[nH]c(cc1)-c1ccccc1)CC(=O)NC1CCCCC1
InChI:   InChI=1/C24H27N3O2S/c28-23(25-19-10-5-2-6-11-19)17-27(16-20-12-7-15-30-20)24(29)22-14-13-21(26-22)18-8-3-1-4-9-18/h1,3-4,7-9,12-15,19,26H,2,5-6,10-11,16-17H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -5.63462  SlogP: 5.1009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808143  Sterimol/B1: 2.7397  Sterimol/B2: 3.90802  Sterimol/B3: 6.36531
  Sterimol/B4: 7.81556  Sterimol/L: 19.2453 
 
 Surface and Volume Properties
  Accessible surface: 706.064  Positive charged surface: 424.47  Negative charged surface: 281.594  Volume: 410.875
  Hydrophobic surface: 620.919  Hydrophilic surface: 85.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.