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ENAMINE-ZINC06113008

 MMsINC code: MMs01657364
Type: Neutral
Formula: C17H18BrNO2S
SMILES:   Brc1ccccc1OCC(=O)NCCSCc1ccccc1
InChI:   InChI=1/C17H18BrNO2S/c18-15-8-4-5-9-16(15)21-12-17(20)19-10-11-22-13-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=76.7238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.306 g/mol  logS: -5.458  SlogP: 4.1439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231129  Sterimol/B1: 3.61706  Sterimol/B2: 3.62011  Sterimol/B3: 4.53617
  Sterimol/B4: 4.7713  Sterimol/L: 21.5718 
 
 Surface and Volume Properties
  Accessible surface: 643.922  Positive charged surface: 345.269  Negative charged surface: 298.653  Volume: 325.5
  Hydrophobic surface: 557.052  Hydrophilic surface: 86.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.