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ENAMINE-ZINC06560503

MMsINC code: MMs01674376

Type: Neutral
Formula: C16H30N4O3S+2
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)C[NH2+]CC[NH+](C(C)C)C(C)C)cc1
InChI:   InChI=1/C16H28N4O3S/c1-12(2)20(13(3)4)10-9-18-11-16(21)19-14-5-7-15(8-6-14)24(17,22)23/h5-8,12-13,18H,9-11H2,1-4H3,(H,19,21)(H2,17,22,23)/p+2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.5036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.507 g/mol  logS: -2.73847  SlogP: -1.4624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396807  Sterimol/B1: 2.45414  Sterimol/B2: 2.47985  Sterimol/B3: 4.96126
  Sterimol/B4: 6.16398  Sterimol/L: 19.8381 
 
 Surface and Volume Properties
  Accessible surface: 653.583  Positive charged surface: 425.462  Negative charged surface: 228.121  Volume: 356
  Hydrophobic surface: 375.849  Hydrophilic surface: 277.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01674378
ENAMINE-ZINC06560503


MMs01674377
ENAMINE-ZINC06560503