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CHEMBLOCK-ZINC04008670

 MMsINC code: MMs00541475
Type: Neutral
Formula: C15H19BrN2O3S
SMILES:   Brc1sc(cc1)C1NC(=O)NC(C)=C1C(OCCCCC)=O
InChI:   InChI=1/C15H19BrN2O3S/c1-3-4-5-8-21-14(19)12-9(2)17-15(20)18-13(12)10-6-7-11(16)22-10/h6-7,13H,3-5,8H2,1-2H3,(H2,17,18,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=17.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.298 g/mol  logS: -5.2853  SlogP: 3.9674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706854  Sterimol/B1: 3.37853  Sterimol/B2: 4.45643  Sterimol/B3: 4.96852
  Sterimol/B4: 7.37386  Sterimol/L: 16.3303 
 
 Surface and Volume Properties
  Accessible surface: 586.972  Positive charged surface: 325.089  Negative charged surface: 261.883  Volume: 316.375
  Hydrophobic surface: 446.868  Hydrophilic surface: 140.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.