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CHEMSTAR-ZINC04506249

 MMsINC code: MMs01113248
Type: Neutral
Formula: C10H12N2O4S2
SMILES:   S1CCC(NC(=O)C(=O)NC2CCSC2=O)C1=O
InChI:   InChI=1/C10H12N2O4S2/c13-7(11-5-1-3-17-9(5)15)8(14)12-6-2-4-18-10(6)16/h5-6H,1-4H2,(H,11,13)(H,12,14)/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.348 g/mol  logS: -3.39528  SlogP: -0.717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551895  Sterimol/B1: 2.56784  Sterimol/B2: 2.80429  Sterimol/B3: 3.83168
  Sterimol/B4: 4.68632  Sterimol/L: 15.4329 
 
 Surface and Volume Properties
  Accessible surface: 478.56  Positive charged surface: 263.05  Negative charged surface: 215.51  Volume: 232.625
  Hydrophobic surface: 214.636  Hydrophilic surface: 263.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.