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CHEMDIV-ZINC00257207

MMsINC code: MMs00846824

Type: Neutral
Formula: C14H10ClFN4OS
SMILES:   Clc1ccc(NC(=O)CSc2[nH]c3cccnc3n2)cc1F
InChI:   InChI=1/C14H10ClFN4OS/c15-9-4-3-8(6-10(9)16)18-12(21)7-22-14-19-11-2-1-5-17-13(11)20-14/h1-6H,7H2,(H,18,21)(H,17,19,20)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.7572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.778 g/mol  logS: -6.43234  SlogP: 3.4812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00858506  Sterimol/B1: 2.5308  Sterimol/B2: 2.5927  Sterimol/B3: 3.55867
  Sterimol/B4: 4.11534  Sterimol/L: 19.7 
 
 Surface and Volume Properties
  Accessible surface: 554.133  Positive charged surface: 279.061  Negative charged surface: 275.072  Volume: 276.625
  Hydrophobic surface: 398.812  Hydrophilic surface: 155.321
 
 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: no related molecules available.