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PUBCHEM-ZINC06520134

 MMsINC code: MMs03778649
Type: Neutral
Formula: C15H15N3O4S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1C)c1ccc(cc1)C#N
InChI:   InChI=1/C15H15N3O4S/c1-10-13(20)17-15(21)18(9-22-7-6-19)14(10)23-12-4-2-11(8-16)3-5-12/h2-5,19H,6-7,9H2,1H3,(H,17,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.368 g/mol  logS: -3.49104  SlogP: 1.40008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228513  Sterimol/B1: 2.30832  Sterimol/B2: 3.13634  Sterimol/B3: 6.47554
  Sterimol/B4: 7.89182  Sterimol/L: 15.3634 
 
 Surface and Volume Properties
  Accessible surface: 543.653  Positive charged surface: 318.689  Negative charged surface: 224.964  Volume: 292.25
  Hydrophobic surface: 277.496  Hydrophilic surface: 266.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.