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ENAMINE-ZINC06581662

 MMsINC code: MMs01676984
Type: Neutral
Formula: C14H12BrN3O3S
SMILES:   Brc1cc(S(=O)(=O)Nc2cc3n[nH]cc3cc2)c(OC)cc1
InChI:   InChI=1/C14H12BrN3O3S/c1-21-13-5-3-10(15)6-14(13)22(19,20)18-11-4-2-9-8-16-17-12(9)7-11/h2-8,18H,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=88.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.238 g/mol  logS: -4.47021  SlogP: 3.1348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183223  Sterimol/B1: 2.60256  Sterimol/B2: 2.80895  Sterimol/B3: 5.24897
  Sterimol/B4: 6.50507  Sterimol/L: 14.3111 
 
 Surface and Volume Properties
  Accessible surface: 499.913  Positive charged surface: 231.076  Negative charged surface: 266.243  Volume: 284.25
  Hydrophobic surface: 329.515  Hydrophilic surface: 170.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.