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CHEMBRIDGE-ZINC04197504

 MMsINC code: MMs00766155
Type: Neutral
Formula: C18H34N4O4S
SMILES:   S(CCC(=O)NCCN1CCOCC1)CCC(=O)NCCN1CCOCC1
InChI:   InChI=1/C18H34N4O4S/c23-17(19-3-5-21-7-11-25-12-8-21)1-15-27-16-2-18(24)20-4-6-22-9-13-26-14-10-22/h1-16H2,(H,19,23)(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.56 g/mol  logS: -1.07014  SlogP: -0.6034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00954796  Sterimol/B1: 2.98218  Sterimol/B2: 3.04387  Sterimol/B3: 3.28522
  Sterimol/B4: 5.18957  Sterimol/L: 27.1651 
 
 Surface and Volume Properties
  Accessible surface: 767.721  Positive charged surface: 649.801  Negative charged surface: 117.92  Volume: 394.375
  Hydrophobic surface: 606.119  Hydrophilic surface: 161.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00766156
CHEMBRIDGE-ZINC04197504