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IFLAB-ZINC02695009

 MMsINC code: MMs01994886
Type: Neutral
Formula: C11H18N4O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ncccn1)CCC
InChI:   InChI=1/C11H18N4O2S/c1-2-10-18(16,17)15-8-6-14(7-9-15)11-12-4-3-5-13-11/h3-5H,2,6-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.357 g/mol  logS: -1.37875  SlogP: 0.3384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124232  Sterimol/B1: 2.05268  Sterimol/B2: 3.02062  Sterimol/B3: 4.16424
  Sterimol/B4: 6.51816  Sterimol/L: 14.5879 
 
 Surface and Volume Properties
  Accessible surface: 484.056  Positive charged surface: 368.193  Negative charged surface: 115.863  Volume: 248.125
  Hydrophobic surface: 374.606  Hydrophilic surface: 109.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.