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PUBCHEM-ZINC06656205

 MMsINC code: MMs03835917
Type: Neutral
Formula: C13H22N4O2S
SMILES:   s1c(cnc1NC(=O)CN(CCCC)C(=O)N(C)C)C
InChI:   InChI=1/C13H22N4O2S/c1-5-6-7-17(13(19)16(3)4)9-11(18)15-12-14-8-10(2)20-12/h8H,5-7,9H2,1-4H3,(H,14,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.411 g/mol  logS: -2.21774  SlogP: 2.17372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692975  Sterimol/B1: 2.34172  Sterimol/B2: 3.39687  Sterimol/B3: 3.82736
  Sterimol/B4: 9.08909  Sterimol/L: 16.292 
 
 Surface and Volume Properties
  Accessible surface: 562.878  Positive charged surface: 419.906  Negative charged surface: 142.971  Volume: 287
  Hydrophobic surface: 458.042  Hydrophilic surface: 104.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.