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PUBCHEM-ZINC02769245

 MMsINC code: MMs02920976
Type: Neutral
Formula: C15H17N3O3S
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)c1n(ncc1)C
InChI:   InChI=1/C15H17N3O3S/c1-18-10(7-8-16-18)13(19)17-14-12(15(20)21-2)9-5-3-4-6-11(9)22-14/h7-8H,3-6H2,1-2H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.385 g/mol  logS: -3.27339  SlogP: 2.75844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293159  Sterimol/B1: 2.23046  Sterimol/B2: 3.04842  Sterimol/B3: 3.23705
  Sterimol/B4: 8.7181  Sterimol/L: 15.0807 
 
 Surface and Volume Properties
  Accessible surface: 547.798  Positive charged surface: 399.717  Negative charged surface: 148.081  Volume: 289.625
  Hydrophobic surface: 463.394  Hydrophilic surface: 84.404
 
 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.