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NCID-ZINC01763017

 MMsINC code: MMs02368308
Type: Neutral
Formula: C10H13Cl2NO2S
SMILES:   ClCCN(S(=O)(=O)c1ccccc1)CCCl
InChI:   InChI=1/C10H13Cl2NO2S/c11-6-8-13(9-7-12)16(14,15)10-4-2-1-3-5-10/h1-5H,6-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.191 g/mol  logS: -2.829  SlogP: 2.1549  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158579  Sterimol/B1: 2.83508  Sterimol/B2: 4.01495  Sterimol/B3: 4.76509
  Sterimol/B4: 6.39549  Sterimol/L: 12.5155 
 
 Surface and Volume Properties
  Accessible surface: 464.314  Positive charged surface: 190.904  Negative charged surface: 273.41  Volume: 236.75
  Hydrophobic surface: 267.059  Hydrophilic surface: 197.255
 
 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.