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CHEMDIV-ZINC05095297

 MMsINC code: MMs00989147
Type: Ionized
Formula: C18H22N5O4S-
SMILES:   S(=O)([O-])(=[NH])c1cc(C2=NC(=O)c3n(nc(c3N2)C(C)(C)C)C)c(OCC
)cc1
InChI:   InChI=1/C18H23N5O4S/c1-6-27-12-8-7-10(28(19,25)26)9-11(12)16-20-13-14(17(24)21-16)23(5)22-15(13)18(2,3)4/h7-9H,6H2,1-5H3,(H3,19,20,21,24,25,26)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.471 g/mol  logS: -3.98961  SlogP: 2.4596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107074  Sterimol/B1: 2.20603  Sterimol/B2: 3.3377  Sterimol/B3: 4.9521
  Sterimol/B4: 10.4003  Sterimol/L: 13.7302 
 
 Surface and Volume Properties
  Accessible surface: 640.937  Positive charged surface: 386.878  Negative charged surface: 254.059  Volume: 363
  Hydrophobic surface: 398.792  Hydrophilic surface: 242.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  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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Parent related molecule:


MMs00989146
CHEMDIV-ZINC05095297