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PUBCHEM-ZINC00963547

 MMsINC code: MMs02745483
Type: Neutral
Formula: C18H23N3O3S2
SMILES:   s1cc(nc1CN(CCC)C(=O)Nc1ccc(SC)cc1)C(OCC)=O
InChI:   InChI=1/C18H23N3O3S2/c1-4-10-21(11-16-20-15(12-26-16)17(22)24-5-2)18(23)19-13-6-8-14(25-3)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.532 g/mol  logS: -4.20379  SlogP: 4.7522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103467  Sterimol/B1: 2.08847  Sterimol/B2: 3.81543  Sterimol/B3: 4.21065
  Sterimol/B4: 12.3459  Sterimol/L: 14.7388 
 
 Surface and Volume Properties
  Accessible surface: 696.981  Positive charged surface: 415.871  Negative charged surface: 281.11  Volume: 366.375
  Hydrophobic surface: 529.152  Hydrophilic surface: 167.829
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.