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IFLAB-ZINC00401023

 MMsINC code: MMs01978454
Type: Neutral
Formula: C11H9Cl2N2S+
SMILES:   Clc1cc(ccc1Cl)-c1[nH+]c2SCCn2c1
InChI:   InChI=1/C11H8Cl2N2S/c12-8-2-1-7(5-9(8)13)10-6-15-3-4-16-11(15)14-10/h1-2,5-6H,3-4H2/p+1

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Potential Energy
Epot(MMFF94)=38.5022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.179 g/mol  logS: -5.49446  SlogP: 3.6481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226106  Sterimol/B1: 2.51384  Sterimol/B2: 2.64549  Sterimol/B3: 2.8588
  Sterimol/B4: 5.8096  Sterimol/L: 14.8879 
 
 Surface and Volume Properties
  Accessible surface: 448.985  Positive charged surface: 227.706  Negative charged surface: 221.279  Volume: 227.625
  Hydrophobic surface: 338.973  Hydrophilic surface: 110.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs01978455
IFLAB-ZINC00401023