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CHEMBLOCK-ZINC00053571

 MMsINC code: MMs00490348
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+/m0/s1

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Potential Energy
Epot(MMFF94)=74.2498 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: 0.0760104  Sterimol/B1: 3.42216  Sterimol/B2: 3.77897  Sterimol/B3: 4.44149
  Sterimol/B4: 5.38765  Sterimol/L: 14.552 
 
 Surface and Volume Properties
  Accessible surface: 494.676  Positive charged surface: 267.354  Negative charged surface: 227.321  Volume: 264.875
  Hydrophobic surface: 356.986  Hydrophilic surface: 137.69
 
 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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MMs00490347
CHEMBLOCK-ZINC00053571