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ENAMINE-ZINC03371933

 MMsINC code: MMs01402380
Type: Neutral
Formula: C18H19Cl2N3O4S2
SMILES:   Clc1sc(Cl)cc1S(=O)(=O)Nc1ccc(cc1)C(=O)NCCCN1CCCC1=O
InChI:   InChI=1/C18H19Cl2N3O4S2/c19-15-11-14(17(20)28-15)29(26,27)22-13-6-4-12(5-7-13)18(25)21-8-2-10-23-9-1-3-16(23)24/h4-7,11,22H,1-3,8-10H2,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.405 g/mol  logS: -5.43858  SlogP: 3.598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643071  Sterimol/B1: 2.2721  Sterimol/B2: 4.15027  Sterimol/B3: 4.58966
  Sterimol/B4: 8.52736  Sterimol/L: 19.621 
 
 Surface and Volume Properties
  Accessible surface: 710.203  Positive charged surface: 347.885  Negative charged surface: 362.319  Volume: 390
  Hydrophobic surface: 552.388  Hydrophilic surface: 157.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.