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NCID-ZINC04963198

 MMsINC code: MMs02419856
Type: Neutral
Formula: C14H16BrN3O4S
SMILES:   Brc1c2c(ncnc2SCC=C)n(c1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C14H16BrN3O4S/c1-2-3-23-13-9-7(15)4-18(12(9)16-6-17-13)14-11(21)10(20)8(5-19)22-14/h2,4,6,8,10-11,14,19-21H,1,3,5H2/t8-,10+,11-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=103.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.269 g/mol  logS: -4.19258  SlogP: 1.1789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531831  Sterimol/B1: 2.31431  Sterimol/B2: 4.46386  Sterimol/B3: 4.6569
  Sterimol/B4: 5.47552  Sterimol/L: 16.8336 
 
 Surface and Volume Properties
  Accessible surface: 575.133  Positive charged surface: 348.217  Negative charged surface: 221.618  Volume: 310.75
  Hydrophobic surface: 300.327  Hydrophilic surface: 274.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.