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CHEMBLOCK-ZINC04245555

MMsINC code: MMs00546840

Type: Ionized
Formula: C14H22N3O2S+
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(N2CC[NH2+]CC2)cc1
InChI:   InChI=1/C14H21N3O2S/c18-20(19,17-9-1-2-10-17)14-5-3-13(4-6-14)16-11-7-15-8-12-16/h3-6,15H,1-2,7-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.1475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.415 g/mol  logS: -1.66962  SlogP: -0.1455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982403  Sterimol/B1: 3.35989  Sterimol/B2: 3.75957  Sterimol/B3: 4.90654
  Sterimol/B4: 5.09629  Sterimol/L: 14.9854 
 
 Surface and Volume Properties
  Accessible surface: 519.714  Positive charged surface: 397.273  Negative charged surface: 122.441  Volume: 286.125
  Hydrophobic surface: 384.356  Hydrophilic surface: 135.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs00546839
CHEMBLOCK-ZINC04245555