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PUBCHEM-ZINC00615325

 MMsINC code: MMs02713725
Type: Neutral
Formula: C9H11N3O3S2
SMILES:   S(=O)(=O)(N)c1ccc(NC(=S)NC(=O)C)cc1
InChI:   InChI=1/C9H11N3O3S2/c1-6(13)11-9(16)12-7-2-4-8(5-3-7)17(10,14)15/h2-5H,1H3,(H2,10,14,15)(H2,11,12,13,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.337 g/mol  logS: -3.28443  SlogP: 0.1669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033691  Sterimol/B1: 2.99793  Sterimol/B2: 3.30123  Sterimol/B3: 3.66263
  Sterimol/B4: 4.1503  Sterimol/L: 15.5246 
 
 Surface and Volume Properties
  Accessible surface: 461.143  Positive charged surface: 242.119  Negative charged surface: 219.023  Volume: 220.125
  Hydrophobic surface: 204.324  Hydrophilic surface: 256.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02713726
PUBCHEM-ZINC00615325