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CHEMBRIDGE-ZINC00943082

 MMsINC code: MMs00646563
Type: Neutral
Formula: C20H22BrNO4S
SMILES:   Brc1ccccc1OCC(=O)Nc1sc2CC(CCc2c1C(OCC)=O)C
InChI:   InChI=1/C20H22BrNO4S/c1-3-25-20(24)18-13-9-8-12(2)10-16(13)27-19(18)22-17(23)11-26-15-7-5-4-6-14(15)21/h4-7,12H,3,8-11H2,1-2H3,(H,22,23)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=96.9615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.369 g/mol  logS: -6.80006  SlogP: 4.82954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265227  Sterimol/B1: 2.10099  Sterimol/B2: 2.53279  Sterimol/B3: 4.76075
  Sterimol/B4: 11.1088  Sterimol/L: 19.4245 
 
 Surface and Volume Properties
  Accessible surface: 699.968  Positive charged surface: 407.257  Negative charged surface: 292.711  Volume: 381
  Hydrophobic surface: 587.208  Hydrophilic surface: 112.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.