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CHEMBLOCK-ZINC04008689

 MMsINC code: MMs00541483
Type: Neutral
Formula: C14H17BrN2O4S
SMILES:   Brc1sc(cc1)C1NC(=O)NC(C)=C1C(OCCOCC)=O
InChI:   InChI=1/C14H17BrN2O4S/c1-3-20-6-7-21-13(18)11-8(2)16-14(19)17-12(11)9-4-5-10(15)22-9/h4-5,12H,3,6-7H2,1-2H3,(H2,16,17,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=27.2693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.27 g/mol  logS: -4.19573  SlogP: 2.8137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186368  Sterimol/B1: 2.01877  Sterimol/B2: 4.27591  Sterimol/B3: 6.89704
  Sterimol/B4: 7.27006  Sterimol/L: 13.8418 
 
 Surface and Volume Properties
  Accessible surface: 571.2  Positive charged surface: 314.996  Negative charged surface: 256.204  Volume: 307.375
  Hydrophobic surface: 425.533  Hydrophilic surface: 145.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.