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PEAKDALE-ZINC01741423

 MMsINC code: MMs02615082
Type: Neutral
Formula: C17H20ClN3O5S2
SMILES:   Clc1cc(S(=O)(=O)C)ccc1C(=O)NCCSCc1nc(OC)cc(OC)n1
InChI:   InChI=1/C17H20ClN3O5S2/c1-25-15-9-16(26-2)21-14(20-15)10-27-7-6-19-17(22)12-5-4-11(8-13(12)18)28(3,23)24/h4-5,8-9H,6-7,10H2,1-3H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.948 g/mol  logS: -4.62373  SlogP: 2.4803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391143  Sterimol/B1: 2.34799  Sterimol/B2: 3.62104  Sterimol/B3: 5.78715
  Sterimol/B4: 9.47343  Sterimol/L: 21.2857 
 
 Surface and Volume Properties
  Accessible surface: 728.771  Positive charged surface: 455.717  Negative charged surface: 273.054  Volume: 379.375
  Hydrophobic surface: 543.918  Hydrophilic surface: 184.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.