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NCID-ZINC01704313

 MMsINC code: MMs02333143
Type: Ionized
Formula: C12H13BrN3O4S-
SMILES:   Brc1c2c(ncnc2SC)n(c1)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C12H13BrN3O4S/c1-21-11-7-5(13)2-16(10(7)14-4-15-11)12-9(19)8(18)6(3-17)20-12/h2,4,6,8-9,12,17-18H,3H2,1H3/q-1/t6-,8+,9-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.223 g/mol  logS: -3.76787  SlogP: 1.0609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935669  Sterimol/B1: 3.54762  Sterimol/B2: 4.1281  Sterimol/B3: 5.07518
  Sterimol/B4: 5.31306  Sterimol/L: 15.058 
 
 Surface and Volume Properties
  Accessible surface: 524.167  Positive charged surface: 283.329  Negative charged surface: 234.601  Volume: 281.875
  Hydrophobic surface: 314.197  Hydrophilic surface: 209.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  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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MMs02333142
NCID-ZINC01704313