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IBS-ZINC02272662

 MMsINC code: MMs01820725
Type: Ionized
Formula: C17H20N5O4S-
SMILES:   S(=O)([O-])(=[NH])c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c(OCC)cc1
InChI:   InChI=1/C17H21N5O4S/c1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(27(18,24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H3,18,19,20,23,24,25)/p-1

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Potential Energy
Epot(MMFF94)=30.6322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.444 g/mol  logS: -4.10129  SlogP: 1.92377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210371  Sterimol/B1: 2.75974  Sterimol/B2: 2.90947  Sterimol/B3: 7.03678
  Sterimol/B4: 8.60934  Sterimol/L: 14.825 
 
 Surface and Volume Properties
  Accessible surface: 629.186  Positive charged surface: 385.066  Negative charged surface: 244.12  Volume: 346.75
  Hydrophobic surface: 389.791  Hydrophilic surface: 239.395
 
 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:


MMs01820723
IBS-ZINC02272662