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CHEMDIV-ZINC05134894

 MMsINC code: MMs00990701
Type: Neutral
Formula: C13H12BrNOS
SMILES:   Brc1cc(ccc1)CNC(=O)Cc1sccc1
InChI:   InChI=1/C13H12BrNOS/c14-11-4-1-3-10(7-11)9-15-13(16)8-12-5-2-6-17-12/h1-7H,8-9H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=35.3741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.215 g/mol  logS: -4.25744  SlogP: 3.63587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439783  Sterimol/B1: 2.44244  Sterimol/B2: 2.99442  Sterimol/B3: 3.29099
  Sterimol/B4: 6.15384  Sterimol/L: 15.8946 
 
 Surface and Volume Properties
  Accessible surface: 510.031  Positive charged surface: 230.526  Negative charged surface: 279.505  Volume: 253.875
  Hydrophobic surface: 462.033  Hydrophilic surface: 47.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.