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IFLAB-ZINC03007338

 MMsINC code: MMs02004340
Type: Neutral
Formula: C15H16ClN3OS2
SMILES:   Clc1ccccc1-c1nc(sn1)SCC(=O)NC1CCCC1
InChI:   InChI=1/C15H16ClN3OS2/c16-12-8-4-3-7-11(12)14-18-15(22-19-14)21-9-13(20)17-10-5-1-2-6-10/h3-4,7-8,10H,1-2,5-6,9H2,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.898 g/mol  logS: -6.89293  SlogP: 4.0094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213757  Sterimol/B1: 2.50589  Sterimol/B2: 3.51076  Sterimol/B3: 3.51392
  Sterimol/B4: 6.31665  Sterimol/L: 19.8132 
 
 Surface and Volume Properties
  Accessible surface: 593.102  Positive charged surface: 352.245  Negative charged surface: 240.857  Volume: 308
  Hydrophobic surface: 481.663  Hydrophilic surface: 111.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.