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IFLAB-ZINC04571083

 MMsINC code: MMs02061018
Type: Neutral
Formula: C20H27N5O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1nnc(N2CCCC2)cc1)c1cc(C)c(OC)cc1
InChI:   InChI=1/C20H27N5O3S/c1-16-15-17(5-6-18(16)28-2)29(26,27)25-13-11-24(12-14-25)20-8-7-19(21-22-20)23-9-3-4-10-23/h5-8,15H,3-4,9-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=188.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.534 g/mol  logS: -3.21687  SlogP: 1.90472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110958  Sterimol/B1: 2.15158  Sterimol/B2: 5.29888  Sterimol/B3: 6.81677
  Sterimol/B4: 6.89239  Sterimol/L: 17.0277 
 
 Surface and Volume Properties
  Accessible surface: 680.242  Positive charged surface: 495.615  Negative charged surface: 184.627  Volume: 388.75
  Hydrophobic surface: 553.741  Hydrophilic surface: 126.501
 
 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.