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IFLAB-ZINC04496568

 MMsINC code: MMs02054523
Type: Neutral
Formula: C19H18ClN3OS2
SMILES:   Clc1ccc(SCC(=O)N2CCN(CC2)c2sc3c(n2)cccc3)cc1
InChI:   InChI=1/C19H18ClN3OS2/c20-14-5-7-15(8-6-14)25-13-18(24)22-9-11-23(12-10-22)19-21-16-3-1-2-4-17(16)26-19/h1-8H,9-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.958 g/mol  logS: -6.36459  SlogP: 4.3906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345392  Sterimol/B1: 3.33194  Sterimol/B2: 3.55086  Sterimol/B3: 3.81405
  Sterimol/B4: 7.25792  Sterimol/L: 20.2829 
 
 Surface and Volume Properties
  Accessible surface: 655.099  Positive charged surface: 343.635  Negative charged surface: 311.463  Volume: 359.625
  Hydrophobic surface: 549.647  Hydrophilic surface: 105.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.