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ASINEX-ZINC01355685

 MMsINC code: MMs00244139
Type: Neutral
Formula: C17H20ClN3OS
SMILES:   Clc1ccc(cc1)-c1[nH]c(SCC(=O)N2CCCCC2C)nc1
InChI:   InChI=1/C17H20ClN3OS/c1-12-4-2-3-9-21(12)16(22)11-23-17-19-10-15(20-17)13-5-7-14(18)8-6-13/h5-8,10,12H,2-4,9,11H2,1H3,(H,19,20)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.886 g/mol  logS: -5.88965  SlogP: 4.2232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158128  Sterimol/B1: 1.969  Sterimol/B2: 2.7954  Sterimol/B3: 3.22513
  Sterimol/B4: 6.77932  Sterimol/L: 20.0642 
 
 Surface and Volume Properties
  Accessible surface: 600.702  Positive charged surface: 364.647  Negative charged surface: 236.055  Volume: 325.5
  Hydrophobic surface: 485.887  Hydrophilic surface: 114.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.