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PUBCHEM-ZINC06524125

 MMsINC code: MMs03782207
Type: Neutral
Formula: C11H13BrN2O5S
SMILES:   Br\C=C\C1=CN(C2SC(CO)C(O)C2O)C(=O)NC1=O
InChI:   InChI=1/C11H13BrN2O5S/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,18,19)/b2-1+/t6-,7-,8+,10+/m1/s1

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Potential Energy
Epot(MMFF94)=68.9163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.204 g/mol  logS: -2.09658  SlogP: -0.4048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960577  Sterimol/B1: 3.34622  Sterimol/B2: 3.45088  Sterimol/B3: 4.16175
  Sterimol/B4: 4.71614  Sterimol/L: 16.1528 
 
 Surface and Volume Properties
  Accessible surface: 505.025  Positive charged surface: 253.918  Negative charged surface: 251.107  Volume: 265
  Hydrophobic surface: 257.729  Hydrophilic surface: 247.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.