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ENAMINE-ZINC03358575

 MMsINC code: MMs01394416
Type: Neutral
Formula: C19H17BrN2O6S
SMILES:   Brc1cc2c(oc(C(OC(C(=O)Nc3ccc(S(=O)(=O)N)cc3)C)=O)c2C)cc1
InChI:   InChI=1/C19H17BrN2O6S/c1-10-15-9-12(20)3-8-16(15)28-17(10)19(24)27-11(2)18(23)22-13-4-6-14(7-5-13)29(21,25)26/h3-9,11H,1-2H3,(H,22,23)(H2,21,25,26)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=66.9757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.323 g/mol  logS: -7.16597  SlogP: 3.33512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351851  Sterimol/B1: 2.4334  Sterimol/B2: 2.8717  Sterimol/B3: 5.15167
  Sterimol/B4: 7.42914  Sterimol/L: 22.1308 
 
 Surface and Volume Properties
  Accessible surface: 702.081  Positive charged surface: 328.641  Negative charged surface: 367.763  Volume: 373.375
  Hydrophobic surface: 476.121  Hydrophilic surface: 225.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01394417
ENAMINE-ZINC03358575