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PUBCHEM-ZINC02921624

 MMsINC code: MMs02959935
Type: Neutral
Formula: C18H17N3O4S
SMILES:   s1cc(c2c1N=CN(CC(=O)NCC(OCC)=O)C2=O)-c1ccccc1
InChI:   InChI=1/C18H17N3O4S/c1-2-25-15(23)8-19-14(22)9-21-11-20-17-16(18(21)24)13(10-26-17)12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.417 g/mol  logS: -5.28108  SlogP: 2.21  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0565691  Sterimol/B1: 2.75144  Sterimol/B2: 4.57479  Sterimol/B3: 4.77551
  Sterimol/B4: 6.9388  Sterimol/L: 18.1944 
 
 Surface and Volume Properties
  Accessible surface: 632.951  Positive charged surface: 379.259  Negative charged surface: 253.692  Volume: 331.375
  Hydrophobic surface: 461.591  Hydrophilic surface: 171.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.