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PUBCHEM-ZINC05759290

 MMsINC code: MMs03373266
Type: Neutral
Formula: C9H13N5O2S
SMILES:   S(=O)(=O)(NCC(C)C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C9H13N5O2S/c1-6(2)3-14-17(15,16)9-7-8(11-4-10-7)12-5-13-9/h4-6,14H,3H2,1-2H3,(H,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.302 g/mol  logS: -2.35193  SlogP: 0.2872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132659  Sterimol/B1: 2.4405  Sterimol/B2: 3.09652  Sterimol/B3: 5.09862
  Sterimol/B4: 6.49715  Sterimol/L: 12.06 
 
 Surface and Volume Properties
  Accessible surface: 446.036  Positive charged surface: 310.703  Negative charged surface: 135.333  Volume: 217.375
  Hydrophobic surface: 221.637  Hydrophilic surface: 224.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.