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CHEMDIV-ZINC06826593

 MMsINC code: MMs01044955
Type: Neutral
Formula: C19H18ClN3OS
SMILES:   Clc1ccc(NC(=O)N(CCC)c2scc(n2)-c2ccccc2)cc1
InChI:   InChI=1/C19H18ClN3OS/c1-2-12-23(18(24)21-16-10-8-15(20)9-11-16)19-22-17(13-25-19)14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.892 g/mol  logS: -6.27588  SlogP: 5.912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285006  Sterimol/B1: 2.24811  Sterimol/B2: 2.45231  Sterimol/B3: 3.23032
  Sterimol/B4: 11.7358  Sterimol/L: 16.0978 
 
 Surface and Volume Properties
  Accessible surface: 621.112  Positive charged surface: 308.241  Negative charged surface: 312.871  Volume: 346
  Hydrophobic surface: 565.397  Hydrophilic surface: 55.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.