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PUBCHEM-ZINC02769091

 MMsINC code: MMs02920945
Type: Neutral
Formula: C17H21N3O3S
SMILES:   s1c2c(CCCC2)c(C(OCCC)=O)c1NC(=O)c1n(ncc1)C
InChI:   InChI=1/C17H21N3O3S/c1-3-10-23-17(22)14-11-6-4-5-7-13(11)24-16(14)19-15(21)12-8-9-18-20(12)2/h8-9H,3-7,10H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -3.80237  SlogP: 3.53864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505632  Sterimol/B1: 2.14668  Sterimol/B2: 2.68897  Sterimol/B3: 4.15821
  Sterimol/B4: 11.7648  Sterimol/L: 14.9468 
 
 Surface and Volume Properties
  Accessible surface: 613.173  Positive charged surface: 437.503  Negative charged surface: 175.669  Volume: 324.875
  Hydrophobic surface: 508.482  Hydrophilic surface: 104.691
 
 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.