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PUBCHEM-ZINC04708316

 MMsINC code: MMs03161645
Type: Neutral
Formula: C18H21Cl2N3O2S
SMILES:   Clc1cc(cc(Cl)c1)C(=O)N(CCCCCC)CC(=O)Nc1sccn1
InChI:   InChI=1/C18H21Cl2N3O2S/c1-2-3-4-5-7-23(12-16(24)22-18-21-6-8-26-18)17(25)13-9-14(19)11-15(20)10-13/h6,8-11H,2-5,7,12H2,1H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.357 g/mol  logS: -6.43604  SlogP: 5.1111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519045  Sterimol/B1: 2.57397  Sterimol/B2: 4.18808  Sterimol/B3: 5.71611
  Sterimol/B4: 8.70984  Sterimol/L: 17.1139 
 
 Surface and Volume Properties
  Accessible surface: 664.439  Positive charged surface: 359.435  Negative charged surface: 305.004  Volume: 368.5
  Hydrophobic surface: 556.75  Hydrophilic surface: 107.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.