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PUBCHEM-ZINC01003047

 MMsINC code: MMs02754381
Type: Neutral
Formula: C17H21N3O3S
SMILES:   s1c2c(CCCC2)c(C(OC(C)C)=O)c1NC(=O)c1n(ncc1)C
InChI:   InChI=1/C17H21N3O3S/c1-10(2)23-17(22)14-11-6-4-5-7-13(11)24-16(14)19-15(21)12-8-9-18-20(12)3/h8-10H,4-7H2,1-3H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -3.92781  SlogP: 3.53704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459617  Sterimol/B1: 2.44427  Sterimol/B2: 2.53312  Sterimol/B3: 4.58784
  Sterimol/B4: 10.2483  Sterimol/L: 14.9742 
 
 Surface and Volume Properties
  Accessible surface: 594.602  Positive charged surface: 410.975  Negative charged surface: 183.627  Volume: 323.625
  Hydrophobic surface: 476.575  Hydrophilic surface: 118.027
 
 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.