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PUBCHEM-ZINC06228522

 MMsINC code: MMs03623567
Type: Neutral
Formula: C11H11N3O2S2
SMILES:   s1c2cc(ccc2nc1NC(=S)NC)C(OC)=O
InChI:   InChI=1/C11H11N3O2S2/c1-12-10(17)14-11-13-7-4-3-6(9(15)16-2)5-8(7)18-11/h3-5H,1-2H3,(H2,12,13,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.36 g/mol  logS: -4.31341  SlogP: 1.9991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00553059  Sterimol/B1: 2.37502  Sterimol/B2: 2.37617  Sterimol/B3: 2.92574
  Sterimol/B4: 5.36417  Sterimol/L: 17.3601 
 
 Surface and Volume Properties
  Accessible surface: 491.118  Positive charged surface: 318.412  Negative charged surface: 172.706  Volume: 244.25
  Hydrophobic surface: 328.889  Hydrophilic surface: 162.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.