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ENAMINE-ZINC03227558

 MMsINC code: MMs01317169
Type: Neutral
Formula: C8H10N2O2S3
SMILES:   s1ccnc1NC(=O)CSC(=S)OCC
InChI:   InChI=1/C8H10N2O2S3/c1-2-12-8(13)15-5-6(11)10-7-9-3-4-14-7/h3-4H,2,5H2,1H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.378 g/mol  logS: -4.09484  SlogP: 2.1362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00928906  Sterimol/B1: 2.37511  Sterimol/B2: 2.37602  Sterimol/B3: 2.98797
  Sterimol/B4: 4.75338  Sterimol/L: 17.1289 
 
 Surface and Volume Properties
  Accessible surface: 469.132  Positive charged surface: 258.675  Negative charged surface: 210.456  Volume: 218.5
  Hydrophobic surface: 263.884  Hydrophilic surface: 205.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.