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ASINEX-ZINC04413940

 MMsINC code: MMs00334584
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ncccc1)c1cc(C)c(OCC)cc1
InChI:   InChI=1/C21H27N3O4S/c1-3-28-20-10-9-19(13-16(20)2)29(26,27)24-12-6-7-17(15-24)21(25)23-14-18-8-4-5-11-22-18/h4-5,8-11,13,17H,3,6-7,12,14-15H2,1-2H3,(H,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -2.98061  SlogP: 2.77222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402204  Sterimol/B1: 2.55719  Sterimol/B2: 3.0105  Sterimol/B3: 5.47706
  Sterimol/B4: 7.61724  Sterimol/L: 21.9503 
 
 Surface and Volume Properties
  Accessible surface: 717.861  Positive charged surface: 478.199  Negative charged surface: 239.662  Volume: 392.625
  Hydrophobic surface: 586.418  Hydrophilic surface: 131.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.