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ENAMINE-ZINC03551570

 MMsINC code: MMs01503789
Type: Neutral
Formula: C14H14BrN3O3S
SMILES:   Brc1ccc(SCC(=O)C=2C(=O)N(C)C(=O)N(C)C=2N)cc1
InChI:   InChI=1/C14H14BrN3O3S/c1-17-12(16)11(13(20)18(2)14(17)21)10(19)7-22-9-5-3-8(15)4-6-9/h3-6H,7,16H2,1-2H3

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Potential Energy
Epot(MMFF94)=33.1092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.254 g/mol  logS: -4.49426  SlogP: 1.8044  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0088584  Sterimol/B1: 2.52942  Sterimol/B2: 2.71241  Sterimol/B3: 3.44265
  Sterimol/B4: 6.06072  Sterimol/L: 17.2718 
 
 Surface and Volume Properties
  Accessible surface: 554.209  Positive charged surface: 310.005  Negative charged surface: 244.205  Volume: 297.125
  Hydrophobic surface: 390.147  Hydrophilic surface: 164.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.