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PUBCHEM-ZINC05495379

 MMsINC code: MMs03286323
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)=78.2327 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: 0.189748  Sterimol/B1: 2.42299  Sterimol/B2: 2.52493  Sterimol/B3: 5.66079
  Sterimol/B4: 8.99097  Sterimol/L: 13.7506 
 
 Surface and Volume Properties
  Accessible surface: 535.871  Positive charged surface: 415.435  Negative charged surface: 120.436  Volume: 278.5
  Hydrophobic surface: 233.823  Hydrophilic surface: 302.048
 
 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: no related molecules available.