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PUBCHEM-ZINC06521319

 MMsINC code: MMs03779716
Type: Neutral
Formula: C12H18N2O5S
SMILES:   S(CCO)C1CC(OC1CO)N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C12H18N2O5S/c1-7-5-14(12(18)13-11(7)17)10-4-9(20-3-2-15)8(6-16)19-10/h5,8-10,15-16H,2-4,6H2,1H3,(H,13,17,18)/t8-,9+,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.351 g/mol  logS: -1.28479  SlogP: -0.3566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111677  Sterimol/B1: 2.65142  Sterimol/B2: 3.56417  Sterimol/B3: 4.99187
  Sterimol/B4: 7.83807  Sterimol/L: 14.7616 
 
 Surface and Volume Properties
  Accessible surface: 523.447  Positive charged surface: 359.177  Negative charged surface: 164.269  Volume: 264
  Hydrophobic surface: 284.801  Hydrophilic surface: 238.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.