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PUBCHEM-ZINC03898028

 MMsINC code: MMs03083727
Type: Neutral
Formula: C13H22N4O2S
SMILES:   s1cc(nc1N(CCC(=O)N)CCC(=O)N)C(C)(C)C
InChI:   InChI=1/C13H22N4O2S/c1-13(2,3)9-8-20-12(16-9)17(6-4-10(14)18)7-5-11(15)19/h8H,4-7H2,1-3H3,(H2,14,18)(H2,15,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.411 g/mol  logS: -2.02332  SlogP: 0.9978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103042  Sterimol/B1: 2.9576  Sterimol/B2: 3.08903  Sterimol/B3: 4.10594
  Sterimol/B4: 8.7675  Sterimol/L: 14.3102 
 
 Surface and Volume Properties
  Accessible surface: 550.873  Positive charged surface: 361.816  Negative charged surface: 189.058  Volume: 286
  Hydrophobic surface: 267.736  Hydrophilic surface: 283.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.