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NCID-ZINC06002756

 MMsINC code: MMs02514633
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.495 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: 0.0716067  Sterimol/B1: 2.51924  Sterimol/B2: 4.73678  Sterimol/B3: 4.90832
  Sterimol/B4: 5.74484  Sterimol/L: 15.4142 
 
 Surface and Volume Properties
  Accessible surface: 512.598  Positive charged surface: 353.449  Negative charged surface: 159.149  Volume: 261.75
  Hydrophobic surface: 265.401  Hydrophilic surface: 247.197
 
 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.