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CHEMBLOCK-ZINC00051368

 MMsINC code: MMs00489211
Type: Neutral
Formula: C12H11N5OS2
SMILES:   s1c2cc(ccc2nc1NC(=O)CSc1[nH]ncn1)C
InChI:   InChI=1/C12H11N5OS2/c1-7-2-3-8-9(4-7)20-12(15-8)16-10(18)5-19-11-13-6-14-17-11/h2-4,6H,5H2,1H3,(H,13,14,17)(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.386 g/mol  logS: -5.36372  SlogP: 2.45362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00419242  Sterimol/B1: 2.37579  Sterimol/B2: 2.51221  Sterimol/B3: 3.9853
  Sterimol/B4: 4.29726  Sterimol/L: 18.5514 
 
 Surface and Volume Properties
  Accessible surface: 530.501  Positive charged surface: 308.709  Negative charged surface: 221.791  Volume: 259.625
  Hydrophobic surface: 297.212  Hydrophilic surface: 233.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.