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CHEMBLOCK-ZINC00053571

 MMsINC code: MMs00490347
Type: Neutral
Formula: C12H15BrN2O2S
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)/t9-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=103.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.234 g/mol  logS: -3.16047  SlogP: 2.3988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811129  Sterimol/B1: 2.6947  Sterimol/B2: 3.64124  Sterimol/B3: 4.15071
  Sterimol/B4: 5.00467  Sterimol/L: 14.8013 
 
 Surface and Volume Properties
  Accessible surface: 505.471  Positive charged surface: 294.433  Negative charged surface: 211.038  Volume: 264.625
  Hydrophobic surface: 354.277  Hydrophilic surface: 151.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00490348
CHEMBLOCK-ZINC00053571