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APOLLO-ZINC00167755

 MMsINC code: MMs00048308
Type: Neutral
Formula: C8H7ClF3N3S
SMILES:   Clc1ccc(cc1NC(=S)NN)C(F)(F)F
InChI:   InChI=1/C8H7ClF3N3S/c9-5-2-1-4(8(10,11)12)3-6(5)14-7(16)15-13/h1-3H,13H2,(H2,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.678 g/mol  logS: -4.34002  SlogP: 2.8304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04438  Sterimol/B1: 3.06125  Sterimol/B2: 3.75906  Sterimol/B3: 4.31845
  Sterimol/B4: 4.88273  Sterimol/L: 12.2599 
 
 Surface and Volume Properties
  Accessible surface: 411.585  Positive charged surface: 141.605  Negative charged surface: 269.98  Volume: 198
  Hydrophobic surface: 153.519  Hydrophilic surface: 258.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.