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MAYBRIDGE-ZINC00039576

 MMsINC code: MMs02126564
Type: Neutral
Formula: C7H8N2O2S
SMILES:   s1cccc1C(=O)NCC(=O)N
InChI:   InChI=1/C7H8N2O2S/c8-6(10)4-9-7(11)5-2-1-3-12-5/h1-3H,4H2,(H2,8,10)(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.219 g/mol  logS: -1.61624  SlogP: -0.0368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00798538  Sterimol/B1: 2.37438  Sterimol/B2: 2.37572  Sterimol/B3: 3.61165
  Sterimol/B4: 3.82165  Sterimol/L: 12.8458 
 
 Surface and Volume Properties
  Accessible surface: 369.802  Positive charged surface: 192.504  Negative charged surface: 177.299  Volume: 161.5
  Hydrophobic surface: 206.242  Hydrophilic surface: 163.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.