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CHEMBLOCK-ZINC00720413

 MMsINC code: MMs00508948
Type: Neutral
Formula: C17H11ClF2N4O2S
SMILES:   ClC(F)(F)C=1n2nc(cc2N=C(C=1)c1occc1)C(=O)NCc1sccc1
InChI:   InChI=1/C17H11ClF2N4O2S/c18-17(19,20)14-7-11(13-4-1-5-26-13)22-15-8-12(23-24(14)15)16(25)21-9-10-3-2-6-27-10/h1-8H,9H2,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.816 g/mol  logS: -6.11971  SlogP: 4.9608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188994  Sterimol/B1: 3.31066  Sterimol/B2: 3.81109  Sterimol/B3: 3.8906
  Sterimol/B4: 6.23559  Sterimol/L: 19.0596 
 
 Surface and Volume Properties
  Accessible surface: 630.334  Positive charged surface: 237.692  Negative charged surface: 392.641  Volume: 326.875
  Hydrophobic surface: 420.958  Hydrophilic surface: 209.376
 
 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.