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PUBCHEM-ZINC04756622

 MMsINC code: MMs03166577
Type: Ionized
Formula: C18H25N6O2S2+
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)NCC[NH+]2CCCCC2)cc1
InChI:   InChI=1/C18H24N6O2S2/c25-28(26,23-17-19-9-4-10-20-17)16-7-5-15(6-8-16)22-18(27)21-11-14-24-12-2-1-3-13-24/h4-10H,1-3,11-14H2,(H,19,20,23)(H2,21,22,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.62262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.57 g/mol  logS: -4.43892  SlogP: 0.6326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375016  Sterimol/B1: 2.54309  Sterimol/B2: 3.58526  Sterimol/B3: 4.13222
  Sterimol/B4: 8.24069  Sterimol/L: 20.3039 
 
 Surface and Volume Properties
  Accessible surface: 704.032  Positive charged surface: 480.977  Negative charged surface: 223.055  Volume: 387.125
  Hydrophobic surface: 480.253  Hydrophilic surface: 223.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03166576
PUBCHEM-ZINC04756622