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CHEMBRIDGE-ZINC00382759

 MMsINC code: MMs00611689
Type: Neutral
Formula: C13H16BrNO2S
SMILES:   Brc1ccc(cc1)CSCC(=O)N1CCOCC1
InChI:   InChI=1/C13H16BrNO2S/c14-12-3-1-11(2-4-12)9-18-10-13(16)15-5-7-17-8-6-15/h1-4H,5-10H2

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Potential Energy
Epot(MMFF94)=68.1155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.246 g/mol  logS: -3.79877  SlogP: 2.8075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651792  Sterimol/B1: 2.47013  Sterimol/B2: 3.79863  Sterimol/B3: 3.88863
  Sterimol/B4: 4.99265  Sterimol/L: 17.5695 
 
 Surface and Volume Properties
  Accessible surface: 531.24  Positive charged surface: 315.401  Negative charged surface: 215.839  Volume: 271.5
  Hydrophobic surface: 452.302  Hydrophilic surface: 78.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.