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ENAMINE-ZINC05101505

 MMsINC code: MMs01585460
Type: Neutral
Formula: C7H10N2OS2
SMILES:   s1cc(nc1SC(C(=O)N)C)C
InChI:   InChI=1/C7H10N2OS2/c1-4-3-11-7(9-4)12-5(2)6(8)10/h3,5H,1-2H3,(H2,8,10)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.302 g/mol  logS: -2.79681  SlogP: 1.41742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534146  Sterimol/B1: 2.67962  Sterimol/B2: 3.11999  Sterimol/B3: 3.39215
  Sterimol/B4: 3.9265  Sterimol/L: 13.0294 
 
 Surface and Volume Properties
  Accessible surface: 386.019  Positive charged surface: 204.702  Negative charged surface: 181.317  Volume: 175.75
  Hydrophobic surface: 207.713  Hydrophilic surface: 178.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.