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CHEMBLOCK-ZINC04783373

 MMsINC code: MMs00579408
Type: Neutral
Formula: C14H14BrNO2S2
SMILES:   Brc1sc(S(=O)(=O)NC2CCCc3c2cccc3)cc1
InChI:   InChI=1/C14H14BrNO2S2/c15-13-8-9-14(19-13)20(17,18)16-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,8-9,12,16H,3,5,7H2/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=25.8659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.307 g/mol  logS: -5.25828  SlogP: 3.96197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786725  Sterimol/B1: 3.37286  Sterimol/B2: 3.77167  Sterimol/B3: 3.90734
  Sterimol/B4: 5.68159  Sterimol/L: 15.0023 
 
 Surface and Volume Properties
  Accessible surface: 518.429  Positive charged surface: 219.294  Negative charged surface: 299.136  Volume: 288.25
  Hydrophobic surface: 443.694  Hydrophilic surface: 74.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.