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PUBCHEM-ZINC01595987

 MMsINC code: MMs02815784
Type: Neutral
Formula: C12H18N6O2S
SMILES:   S(CC)C1C(N)C(OC1n1c2ncnc(N)c2nc1)CO
InChI:   InChI=1/C12H18N6O2S/c1-2-21-9-7(13)6(3-19)20-12(9)18-5-17-8-10(14)15-4-16-11(8)18/h4-7,9,12,19H,2-3,13H2,1H3,(H2,14,15,16)/t6-,7-,9-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.382 g/mol  logS: -2.37821  SlogP: -0.1573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768465  Sterimol/B1: 2.35633  Sterimol/B2: 3.0661  Sterimol/B3: 3.46168
  Sterimol/B4: 8.23499  Sterimol/L: 13.8216 
 
 Surface and Volume Properties
  Accessible surface: 508.663  Positive charged surface: 393.654  Negative charged surface: 115.009  Volume: 277
  Hydrophobic surface: 222.016  Hydrophilic surface: 286.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02815785
PUBCHEM-ZINC01595987