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IBS-ZINC04814877

 MMsINC code: MMs01897811
Type: Neutral
Formula: C18H19NO5S2
SMILES:   S1\C(=C/c2cc3OCOc3cc2)\C(=O)N(CCC(OCCCC)=O)C1=S
InChI:   InChI=1/C18H19NO5S2/c1-2-3-8-22-16(20)6-7-19-17(21)15(26-18(19)25)10-12-4-5-13-14(9-12)24-11-23-13/h4-5,9-10H,2-3,6-8,11H2,1H3/b15-10+

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Potential Energy
Epot(MMFF94)=57.9056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.484 g/mol  logS: -5.52734  SlogP: 3.3499  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0314441  Sterimol/B1: 2.73205  Sterimol/B2: 3.99669  Sterimol/B3: 4.77758
  Sterimol/B4: 9.05615  Sterimol/L: 18.4862 
 
 Surface and Volume Properties
  Accessible surface: 660.436  Positive charged surface: 391.244  Negative charged surface: 269.192  Volume: 348.75
  Hydrophobic surface: 414.856  Hydrophilic surface: 245.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.