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PUBCHEM-ZINC03802687

 MMsINC code: MMs03076727
Type: Neutral
Formula: C13H13BrN2O5S
SMILES:   Brc1sc(cc1)C1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C13H13BrN2O5S/c14-10-2-1-9(22-10)6-4-16(13(20)15-12(6)19)11-3-7(18)8(5-17)21-11/h1-2,4,7-8,11,17-18H,3,5H2,(H,15,19,20)/t7-,8+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=44.0081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.226 g/mol  logS: -3.26177  SlogP: 0.8715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09947  Sterimol/B1: 2.9572  Sterimol/B2: 3.31799  Sterimol/B3: 4.28461
  Sterimol/B4: 5.03556  Sterimol/L: 16.5767 
 
 Surface and Volume Properties
  Accessible surface: 552.586  Positive charged surface: 279.694  Negative charged surface: 272.892  Volume: 287.75
  Hydrophobic surface: 348.369  Hydrophilic surface: 204.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.