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MAYBRIDGE-ZINC00124606

 MMsINC code: MMs02135996
Type: Neutral
Formula: C10H9Cl2N3S
SMILES:   Clc1cc(Cl)ccc1-c1nnc(SC)n1C
InChI:   InChI=1/C10H9Cl2N3S/c1-15-9(13-14-10(15)16-2)7-4-3-6(11)5-8(7)12/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.175 g/mol  logS: -5.65477  SlogP: 3.87  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462336  Sterimol/B1: 2.17524  Sterimol/B2: 2.20371  Sterimol/B3: 3.5444
  Sterimol/B4: 6.7166  Sterimol/L: 15.3392 
 
 Surface and Volume Properties
  Accessible surface: 452.983  Positive charged surface: 194.536  Negative charged surface: 258.447  Volume: 229.25
  Hydrophobic surface: 377.542  Hydrophilic surface: 75.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.