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BACHEM-ZINC01605259

 MMsINC code: MMs00482414
Type: Neutral
Formula: C10H20N2O3S2
SMILES:   S(CCC(N)C(=O)NC(CCSC)C(O)=O)C
InChI:   InChI=1/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.413 g/mol  logS: -1.83761  SlogP: 0.3893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05994  Sterimol/B1: 2.65753  Sterimol/B2: 3.58434  Sterimol/B3: 4.97386
  Sterimol/B4: 6.54206  Sterimol/L: 13.8213 
 
 Surface and Volume Properties
  Accessible surface: 537.552  Positive charged surface: 322.52  Negative charged surface: 215.032  Volume: 261.5
  Hydrophobic surface: 287.491  Hydrophilic surface: 250.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00482415
BACHEM-ZINC01605259