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PUBCHEM-ZINC04515690

 MMsINC code: MMs03127314
Type: Neutral
Formula: C13H22N4O2S
SMILES:   s1cc(nc1NC(=O)CN(CCCC)C(=O)N(C)C)C
InChI:   InChI=1/C13H22N4O2S/c1-5-6-7-17(13(19)16(3)4)8-11(18)15-12-14-10(2)9-20-12/h9H,5-8H2,1-4H3,(H,14,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.135 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: 0.0672037  Sterimol/B1: 2.31265  Sterimol/B2: 2.77096  Sterimol/B3: 4.0922
  Sterimol/B4: 9.16724  Sterimol/L: 16.2081 
 
 Surface and Volume Properties
  Accessible surface: 556.222  Positive charged surface: 403.93  Negative charged surface: 152.292  Volume: 288
  Hydrophobic surface: 446.379  Hydrophilic surface: 109.843
 
 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.