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PUBCHEM-ZINC06505205

 MMsINC code: MMs03774305
Type: Neutral
Formula: C11H11BrN3O4S-
SMILES:   Brc1c2c(n(c1)C1OC(CO)C(O)C1[O-])NC=NC2=S
InChI:   InChI=1/C11H11BrN3O4S/c12-4-1-15(9-6(4)10(20)14-3-13-9)11-8(18)7(17)5(2-16)19-11/h1,3,5,7-8,11,16-17H,2H2,(H,13,14,20)/q-1/t5-,7+,8-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=49.8773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.196 g/mol  logS: -2.716  SlogP: 0.5251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761823  Sterimol/B1: 3.00224  Sterimol/B2: 3.53298  Sterimol/B3: 3.99822
  Sterimol/B4: 6.44857  Sterimol/L: 13.6241 
 
 Surface and Volume Properties
  Accessible surface: 484.089  Positive charged surface: 227.074  Negative charged surface: 257.016  Volume: 259.375
  Hydrophobic surface: 237.913  Hydrophilic surface: 246.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.