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CHEMBRIDGE-ZINC00954532

 MMsINC code: MMs00648257
Type: Neutral
Formula: C20H17BrN2O3S
SMILES:   Brc1cc(OC(C(=O)Nc2sc(cc2C(=O)N)-c2ccccc2)C)ccc1
InChI:   InChI=1/C20H17BrN2O3S/c1-12(26-15-9-5-8-14(21)10-15)19(25)23-20-16(18(22)24)11-17(27-20)13-6-3-2-4-7-13/h2-12H,1H3,(H2,22,24)(H,23,25)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=93.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.337 g/mol  logS: -7.4616  SlogP: 4.6825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215309  Sterimol/B1: 2.36947  Sterimol/B2: 4.57835  Sterimol/B3: 5.18329
  Sterimol/B4: 7.02302  Sterimol/L: 19.2779 
 
 Surface and Volume Properties
  Accessible surface: 670.014  Positive charged surface: 308.248  Negative charged surface: 361.766  Volume: 366.375
  Hydrophobic surface: 518.679  Hydrophilic surface: 151.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.