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PUBCHEM-ZINC02022971

 MMsINC code: MMs02857099
Type: Neutral
Formula: C11H11Cl2NS
SMILES:   Clc1cc2cc(sc2cc1)CNCCCl
InChI:   InChI=1/C11H11Cl2NS/c12-3-4-14-7-10-6-8-5-9(13)1-2-11(8)15-10/h1-2,5-6,14H,3-4,7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.188 g/mol  logS: -4.2783  SlogP: 4.1495  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0584268  Sterimol/B1: 2.74236  Sterimol/B2: 3.41291  Sterimol/B3: 3.66679
  Sterimol/B4: 4.49739  Sterimol/L: 16.1686 
 
 Surface and Volume Properties
  Accessible surface: 473.299  Positive charged surface: 212.657  Negative charged surface: 255.106  Volume: 225.875
  Hydrophobic surface: 379.328  Hydrophilic surface: 93.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02857100
PUBCHEM-ZINC02022971