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KEYORGANICS-ZINC01637714

 MMsINC code: MMs02109790
Type: Neutral
Formula: C8H10Cl2N2S
SMILES:   Clc1nc(SC)nc(C)c1CCCl
InChI:   InChI=1/C8H10Cl2N2S/c1-5-6(3-4-9)7(10)12-8(11-5)13-2/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.154 g/mol  logS: -4.07013  SlogP: 2.94159  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0672525  Sterimol/B1: 2.29765  Sterimol/B2: 2.66752  Sterimol/B3: 2.96854
  Sterimol/B4: 6.93491  Sterimol/L: 13.3492 
 
 Surface and Volume Properties
  Accessible surface: 418.134  Positive charged surface: 175.797  Negative charged surface: 242.337  Volume: 200
  Hydrophobic surface: 267.651  Hydrophilic surface: 150.483
 
 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.