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CHEMBRIDGE-ZINC00620465

 MMsINC code: MMs00636132
Type: Neutral
Formula: C13H11ClFN3OS
SMILES:   Clc1cc(NC(=O)CSc2nc(ccn2)C)ccc1F
InChI:   InChI=1/C13H11ClFN3OS/c1-8-4-5-16-13(17-8)20-7-12(19)18-9-2-3-11(15)10(14)6-9/h2-6H,7H2,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.768 g/mol  logS: -5.24997  SlogP: 3.30832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129136  Sterimol/B1: 2.74198  Sterimol/B2: 2.78359  Sterimol/B3: 3.0173
  Sterimol/B4: 5.36558  Sterimol/L: 17.7575 
 
 Surface and Volume Properties
  Accessible surface: 536.477  Positive charged surface: 281.776  Negative charged surface: 254.701  Volume: 263.625
  Hydrophobic surface: 429.882  Hydrophilic surface: 106.595
 
 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.