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IBS-ZINC02354615

 MMsINC code: MMs01841489
Type: Tautomer
Formula: C7H11ClN2S
SMILES:   ClCc1nc(sc1)CN(C)C
InChI:   InChI=1/C7H11ClN2S/c1-10(2)4-7-9-6(3-8)5-11-7/h5H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.698 g/mol  logS: -0.84954  SlogP: 2.4763  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0917501  Sterimol/B1: 2.41136  Sterimol/B2: 2.59186  Sterimol/B3: 3.74502
  Sterimol/B4: 4.74164  Sterimol/L: 11.9013 
 
 Surface and Volume Properties
  Accessible surface: 381.312  Positive charged surface: 243.342  Negative charged surface: 137.97  Volume: 175.625
  Hydrophobic surface: 281.728  Hydrophilic surface: 99.584
 
 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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Parent related molecule:


MMs01841488
IBS-ZINC02354615