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PUBCHEM-ZINC05883449

 MMsINC code: MMs03427419
Type: Neutral
Formula: C17H22ClN3O2S
SMILES:   Clc1cc(Sc2n(CCC)c(nc2C(C)C)COC(=O)N)ccc1
InChI:   InChI=1/C17H22ClN3O2S/c1-4-8-21-14(10-23-17(19)22)20-15(11(2)3)16(21)24-13-7-5-6-12(18)9-13/h5-7,9,11H,4,8,10H2,1-3H3,(H2,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.901 g/mol  logS: -5.18059  SlogP: 5.3492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118774  Sterimol/B1: 2.19856  Sterimol/B2: 4.00559  Sterimol/B3: 4.97288
  Sterimol/B4: 9.75838  Sterimol/L: 15.9208 
 
 Surface and Volume Properties
  Accessible surface: 617.24  Positive charged surface: 365.355  Negative charged surface: 251.885  Volume: 342.75
  Hydrophobic surface: 427.683  Hydrophilic surface: 189.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.