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CHEMDIV-ZINC04790460

 MMsINC code: MMs00955837
Type: Neutral
Formula: C18H17N3O5S
SMILES:   s1c2c(NC(=O)N(CCCC(=O)NCc3cc4OCOc4cc3)C2=O)cc1
InChI:   InChI=1/C18H17N3O5S/c22-15(19-9-11-3-4-13-14(8-11)26-10-25-13)2-1-6-21-17(23)16-12(5-7-27-16)20-18(21)24/h3-5,7-8H,1-2,6,9-10H2,(H,19,22)(H,20,24)

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Potential Energy
Epot(MMFF94)=23.9294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.416 g/mol  logS: -3.61784  SlogP: 2.8275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272894  Sterimol/B1: 2.66898  Sterimol/B2: 3.29008  Sterimol/B3: 3.72329
  Sterimol/B4: 5.90022  Sterimol/L: 21.5372 
 
 Surface and Volume Properties
  Accessible surface: 635.646  Positive charged surface: 380.387  Negative charged surface: 255.258  Volume: 331.5
  Hydrophobic surface: 431.546  Hydrophilic surface: 204.1
 
 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.