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MAYBRIDGE-ZINC02163267

 MMsINC code: MMs02159441
Type: Ionized
Formula: C17H22Cl2N3O2S+
SMILES:   Clc1cc(NC(=O)NCCSCc2oc(cc2)C[NH+](C)C)ccc1Cl
InChI:   InChI=1/C17H21Cl2N3O2S/c1-22(2)10-13-4-5-14(24-13)11-25-8-7-20-17(23)21-12-3-6-15(18)16(19)9-12/h3-6,9H,7-8,10-11H2,1-2H3,(H2,20,21,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.354 g/mol  logS: -5.4081  SlogP: 3.8186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409354  Sterimol/B1: 2.2572  Sterimol/B2: 3.92783  Sterimol/B3: 4.24652
  Sterimol/B4: 6.96079  Sterimol/L: 22.0578 
 
 Surface and Volume Properties
  Accessible surface: 708.562  Positive charged surface: 433.985  Negative charged surface: 274.578  Volume: 366.625
  Hydrophobic surface: 545.855  Hydrophilic surface: 162.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02159440
MAYBRIDGE-ZINC02163267