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PUBCHEM-ZINC06620227

 MMsINC code: MMs03822726
Type: Neutral
Formula: C18H19N3O4S
SMILES:   s1cccc1C(=O)NC1C2N(CC1)C(=O)C1N(CCC1OCC#C)C2=O
InChI:   InChI=1/C18H19N3O4S/c1-2-9-25-12-6-8-21-15(12)18(24)20-7-5-11(14(20)17(21)23)19-16(22)13-4-3-10-26-13/h1,3-4,10-12,14-15H,5-9H2,(H,19,22)/t11-,12+,14+,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.433 g/mol  logS: -3.38219  SlogP: 0.080308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127548  Sterimol/B1: 2.077  Sterimol/B2: 5.31565  Sterimol/B3: 5.91079
  Sterimol/B4: 6.00934  Sterimol/L: 17.9375 
 
 Surface and Volume Properties
  Accessible surface: 609.994  Positive charged surface: 339.787  Negative charged surface: 270.207  Volume: 338.625
  Hydrophobic surface: 489.459  Hydrophilic surface: 120.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.