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ASINEX-ZINC00297569

 MMsINC code: MMs00112595
Type: Neutral
Formula: C14H14Cl2N2OS
SMILES:   Clc1c2c(sc1C(=O)N1CCN(CC1)C)cc(Cl)cc2
InChI:   InChI=1/C14H14Cl2N2OS/c1-17-4-6-18(7-5-17)14(19)13-12(16)10-3-2-9(15)8-11(10)20-13/h2-3,8H,4-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.251 g/mol  logS: -4.59368  SlogP: 3.5957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732291  Sterimol/B1: 2.52006  Sterimol/B2: 2.86949  Sterimol/B3: 4.51478
  Sterimol/B4: 6.02591  Sterimol/L: 15.9862 
 
 Surface and Volume Properties
  Accessible surface: 522.998  Positive charged surface: 287.242  Negative charged surface: 230.188  Volume: 279
  Hydrophobic surface: 493.442  Hydrophilic surface: 29.556
 
 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


MMs00112596
ASINEX-ZINC00297569