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CHEMDIV-ZINC06752183

 MMsINC code: MMs01015327
Type: Neutral
Formula: C14H10ClFN4OS
SMILES:   Clc1cc(NC(=O)CSc2[nH]c3c(n2)cncc3)ccc1F
InChI:   InChI=1/C14H10ClFN4OS/c15-9-5-8(1-2-10(9)16)18-13(21)7-22-14-19-11-3-4-17-6-12(11)20-14/h1-6H,7H2,(H,18,21)(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.778 g/mol  logS: -5.19528  SlogP: 3.4812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010458  Sterimol/B1: 2.10233  Sterimol/B2: 2.80197  Sterimol/B3: 3.44427
  Sterimol/B4: 5.05005  Sterimol/L: 18.7698 
 
 Surface and Volume Properties
  Accessible surface: 548.338  Positive charged surface: 300.43  Negative charged surface: 247.908  Volume: 276.375
  Hydrophobic surface: 401.49  Hydrophilic surface: 146.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01015328
CHEMDIV-ZINC06752183