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ASINEX-ZINC01340126

 MMsINC code: MMs00239517
Type: Neutral
Formula: C22H30ClN3OS
SMILES:   Clc1ccc(cc1)-c1n(CC(C)C)c(SCC(=O)NC2CCCCC2C)nc1
InChI:   InChI=1/C22H30ClN3OS/c1-15(2)13-26-20(17-8-10-18(23)11-9-17)12-24-22(26)28-14-21(27)25-19-7-5-4-6-16(19)3/h8-12,15-16,19H,4-7,13-14H2,1-3H3,(H,25,27)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.021 g/mol  logS: -7.21195  SlogP: 5.9129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512925  Sterimol/B1: 2.16858  Sterimol/B2: 4.97291  Sterimol/B3: 5.94486
  Sterimol/B4: 6.60497  Sterimol/L: 20.6008 
 
 Surface and Volume Properties
  Accessible surface: 707.255  Positive charged surface: 448.441  Negative charged surface: 258.814  Volume: 408.625
  Hydrophobic surface: 586.636  Hydrophilic surface: 120.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.