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IFLAB-ZINC04571086

MMsINC code: MMs02061021

Type: Neutral
Formula: C20H27N5O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1nnc(N2CCCC2)cc1)c1ccc(OCC)cc1
InChI:   InChI=1/C20H27N5O3S/c1-2-28-17-5-7-18(8-6-17)29(26,27)25-15-13-24(14-16-25)20-10-9-19(21-22-20)23-11-3-4-12-23/h5-10H,2-4,11-16H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=182.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.534 g/mol  logS: -3.38361  SlogP: 1.9864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346905  Sterimol/B1: 2.41272  Sterimol/B2: 3.11774  Sterimol/B3: 4.5591
  Sterimol/B4: 5.88863  Sterimol/L: 22.7188 
 
 Surface and Volume Properties
  Accessible surface: 700.272  Positive charged surface: 487.889  Negative charged surface: 212.383  Volume: 387.625
  Hydrophobic surface: 549.54  Hydrophilic surface: 150.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.