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ASINEX-ZINC04217968

MMsINC code: MMs00318926

Type: Neutral
Formula: C21H23ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)NC2CCc3c2cccc3)cc1
InChI:   InChI=1/C21H23ClN2O3S/c22-17-6-8-18(9-7-17)28(26,27)24-13-11-16(12-14-24)21(25)23-20-10-5-15-3-1-2-4-19(15)20/h1-4,6-9,16,20H,5,10-14H2,(H,23,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.2486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.945 g/mol  logS: -4.6677  SlogP: 3.63987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561449  Sterimol/B1: 3.00632  Sterimol/B2: 3.57217  Sterimol/B3: 5.37421
  Sterimol/B4: 6.49449  Sterimol/L: 19.962 
 
 Surface and Volume Properties
  Accessible surface: 668.453  Positive charged surface: 366.44  Negative charged surface: 302.013  Volume: 378.125
  Hydrophobic surface: 587.55  Hydrophilic surface: 80.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.