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ENAMINE-ZINC03543043

 MMsINC code: MMs01499182
Type: Neutral
Formula: C16H12ClFN4OS
SMILES:   Clc1cc(NC(=O)CSc2nncn2-c2ccccc2)ccc1F
InChI:   InChI=1/C16H12ClFN4OS/c17-13-8-11(6-7-14(13)18)20-15(23)9-24-16-21-19-10-22(16)12-4-2-1-3-5-12/h1-8,10H,9H2,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.816 g/mol  logS: -6.35009  SlogP: 3.7906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300441  Sterimol/B1: 2.42857  Sterimol/B2: 3.15711  Sterimol/B3: 3.38807
  Sterimol/B4: 7.5443  Sterimol/L: 17.9331 
 
 Surface and Volume Properties
  Accessible surface: 592.071  Positive charged surface: 279.866  Negative charged surface: 312.204  Volume: 308.125
  Hydrophobic surface: 476.485  Hydrophilic surface: 115.586
 
 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.