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ENAMINE-ZINC04206954

 MMsINC code: MMs01534592
Type: Neutral
Formula: C7H11NO2S2
SMILES:   S(CCC(N=C=S)C(OC)=O)C
InChI:   InChI=1/C7H11NO2S2/c1-10-7(9)6(8-5-11)3-4-12-2/h6H,3-4H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.302 g/mol  logS: -2.34643  SlogP: 1.3839  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0555416  Sterimol/B1: 2.63321  Sterimol/B2: 2.67132  Sterimol/B3: 3.27055
  Sterimol/B4: 7.48949  Sterimol/L: 12.9096 
 
 Surface and Volume Properties
  Accessible surface: 428.132  Positive charged surface: 239.11  Negative charged surface: 189.022  Volume: 187.5
  Hydrophobic surface: 241.449  Hydrophilic surface: 186.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.