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IBS-ZINC01885809

 MMsINC code: MMs01779785
Type: Neutral
Formula: C18H20N2O4S
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N=C1N1CC(CCC1)C(OCC)=O
InChI:   InChI=1/C18H20N2O4S/c1-2-24-17(23)13-4-3-9-20(11-13)18-19-16(22)15(25-18)10-12-5-7-14(21)8-6-12/h5-8,10,13,21H,2-4,9,11H2,1H3/b15-10-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=67.3289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.434 g/mol  logS: -3.76173  SlogP: 2.6376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229027  Sterimol/B1: 2.81074  Sterimol/B2: 3.07322  Sterimol/B3: 3.18093
  Sterimol/B4: 7.7869  Sterimol/L: 19.1218 
 
 Surface and Volume Properties
  Accessible surface: 627.827  Positive charged surface: 407.627  Negative charged surface: 220.2  Volume: 331.125
  Hydrophobic surface: 421.644  Hydrophilic surface: 206.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.