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PUBCHEM-ZINC00484236

 MMsINC code: MMs02691347
Type: Neutral
Formula: C17H21N3O3S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)c1n(nc(c1)C)C
InChI:   InChI=1/C17H21N3O3S/c1-4-23-17(22)14-11-7-5-6-8-13(11)24-16(14)18-15(21)12-9-10(2)19-20(12)3/h9H,4-8H2,1-3H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -3.91399  SlogP: 3.45696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413797  Sterimol/B1: 2.09475  Sterimol/B2: 2.52192  Sterimol/B3: 4.74008
  Sterimol/B4: 9.9759  Sterimol/L: 16.2185 
 
 Surface and Volume Properties
  Accessible surface: 622.269  Positive charged surface: 427.215  Negative charged surface: 195.054  Volume: 325.5
  Hydrophobic surface: 516.293  Hydrophilic surface: 105.976
 
 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.