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NCID-ZINC05662912

 MMsINC code: MMs02483885
Type: Neutral
Formula: C19H28ClN3O11S
SMILES:   ClCCSCCN(N=O)C(=O)NC1C(OC(=O)C)C(OC(=O)C)C(OC1OC(=O)C)COC(=O
)C
InChI:   InChI=1/C19H28ClN3O11S/c1-10(24)30-9-14-16(31-11(2)25)17(32-12(3)26)15(18(34-14)33-13(4)27)21-19(28)23(22-29)6-8-35-7-5-20/h14-18H,5-9H2,1-4H3,(H,21,28)/t14-,15-,16-,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.962 g/mol  logS: -3.62917  SlogP: 0.7345  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122597  Sterimol/B1: 2.19912  Sterimol/B2: 4.37764  Sterimol/B3: 5.27211
  Sterimol/B4: 10.5207  Sterimol/L: 20.0918 
 
 Surface and Volume Properties
  Accessible surface: 837.002  Positive charged surface: 466.145  Negative charged surface: 370.857  Volume: 452
  Hydrophobic surface: 572.864  Hydrophilic surface: 264.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.