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NCID-ZINC01708697

 MMsINC code: MMs02336488
Type: Neutral
Formula: C8H14N2O3S2
SMILES:   S1SCC(NC(=O)C(N)C1)C(OCC)=O
InChI:   InChI=1/C8H14N2O3S2/c1-2-13-8(12)6-4-15-14-3-5(9)7(11)10-6/h5-6H,2-4,9H2,1H3,(H,10,11)/t5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.343 g/mol  logS: -2.43437  SlogP: -0.2434  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164267  Sterimol/B1: 3.28773  Sterimol/B2: 3.57137  Sterimol/B3: 4.60831
  Sterimol/B4: 5.63901  Sterimol/L: 12.2119 
 
 Surface and Volume Properties
  Accessible surface: 436.292  Positive charged surface: 264.797  Negative charged surface: 171.496  Volume: 211.375
  Hydrophobic surface: 187.564  Hydrophilic surface: 248.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.