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PUBCHEM-ZINC00326687

 MMsINC code: MMs02655199
Type: Neutral
Formula: C14H14ClN3O2S
SMILES:   Clc1ccc(cc1)C(=O)N(CC(=O)Nc1sccn1)CC
InChI:   InChI=1/C14H14ClN3O2S/c1-2-18(9-12(19)17-14-16-7-8-21-14)13(20)10-3-5-11(15)6-4-10/h3-8H,2,9H2,1H3,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.804 g/mol  logS: -3.95432  SlogP: 2.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938464  Sterimol/B1: 2.53732  Sterimol/B2: 2.80543  Sterimol/B3: 3.85929
  Sterimol/B4: 10.8965  Sterimol/L: 13.448 
 
 Surface and Volume Properties
  Accessible surface: 529.818  Positive charged surface: 275.621  Negative charged surface: 254.197  Volume: 281.5
  Hydrophobic surface: 418.52  Hydrophilic surface: 111.298
 
 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.