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CHEMBLOCK-ZINC00053568

 MMsINC code: MMs00490342
Type: Ionized
Formula: C12H14BrN2O2S-
SMILES:   Brc1cc(ccc1N(C)C)C1SCC(N1)C(=O)[O-]
InChI:   InChI=1/C12H15BrN2O2S/c1-15(2)10-4-3-7(5-8(10)13)11-14-9(6-18-11)12(16)17/h3-5,9,11,14H,6H2,1-2H3,(H,16,17)/p-1/t9-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=74.8845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.226 g/mol  logS: -3.42092  SlogP: 1.0641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730403  Sterimol/B1: 3.16596  Sterimol/B2: 3.33235  Sterimol/B3: 4.90569
  Sterimol/B4: 5.67229  Sterimol/L: 14.5143 
 
 Surface and Volume Properties
  Accessible surface: 501.867  Positive charged surface: 279.489  Negative charged surface: 222.377  Volume: 264.25
  Hydrophobic surface: 354.989  Hydrophilic surface: 146.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs00490341
CHEMBLOCK-ZINC00053568