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PUBCHEM-ZINC04881957

 MMsINC code: MMs03181675
Type: Neutral
Formula: C12H17N5O3S
SMILES:   S(=O)(=O)(NCCCOCC)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C12H17N5O3S/c1-2-20-9-3-8-14-21(18,19)12-6-4-11(5-7-12)17-10-13-15-16-17/h4-7,10,14H,2-3,8-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.366 g/mol  logS: -1.56293  SlogP: 0.3672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585102  Sterimol/B1: 2.81276  Sterimol/B2: 3.55947  Sterimol/B3: 4.34703
  Sterimol/B4: 7.10887  Sterimol/L: 17.2821 
 
 Surface and Volume Properties
  Accessible surface: 552.427  Positive charged surface: 311.629  Negative charged surface: 206.513  Volume: 274.625
  Hydrophobic surface: 391.132  Hydrophilic surface: 161.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.