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PUBCHEM-ZINC04674134

 MMsINC code: MMs03152087
Type: Neutral
Formula: C8H13N3OS
SMILES:   s1cc(nc1N)C(=O)N(CC)CC
InChI:   InChI=1/C8H13N3OS/c1-3-11(4-2)7(12)6-5-13-8(9)10-6/h5H,3-4H2,1-2H3,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.278 g/mol  logS: -1.42461  SlogP: 1.2073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115375  Sterimol/B1: 2.17335  Sterimol/B2: 4.05615  Sterimol/B3: 4.43792
  Sterimol/B4: 4.56045  Sterimol/L: 12.022 
 
 Surface and Volume Properties
  Accessible surface: 391.031  Positive charged surface: 245.644  Negative charged surface: 145.388  Volume: 189.125
  Hydrophobic surface: 247.204  Hydrophilic surface: 143.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.