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IFLAB-ZINC05146476

 MMsINC code: MMs02072428
Type: Neutral
Formula: C17H16ClN3O2S
SMILES:   Clc1ccc(cc1)-c1nc2SC=C(n2c1)CC(=O)N1CCOCC1
InChI:   InChI=1/C17H16ClN3O2S/c18-13-3-1-12(2-4-13)15-10-21-14(11-24-17(21)19-15)9-16(22)20-5-7-23-8-6-20/h1-4,10-11H,5-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.853 g/mol  logS: -4.76695  SlogP: 3.3565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709274  Sterimol/B1: 3.50775  Sterimol/B2: 3.94117  Sterimol/B3: 5.47491
  Sterimol/B4: 6.24868  Sterimol/L: 15.4886 
 
 Surface and Volume Properties
  Accessible surface: 585.954  Positive charged surface: 324.657  Negative charged surface: 261.297  Volume: 318.75
  Hydrophobic surface: 512.598  Hydrophilic surface: 73.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.