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PUBCHEM-ZINC06411523

 MMsINC code: MMs03714726
Type: Ionized
Formula: C11H14N5O2S-
SMILES:   S(CCC(NC1=NC=NC2=NC=NC12)C(=O)[O-])CC
InChI:   InChI=1/C11H15N5O2S/c1-2-19-4-3-7(11(17)18)16-10-8-9(13-5-12-8)14-6-15-10/h5-8H,2-4H2,1H3,(H,17,18)(H,12,13,14,15,16)/p-1/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=42.8355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.332 g/mol  logS: -3.17151  SlogP: -0.9129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17856  Sterimol/B1: 3.951  Sterimol/B2: 3.98365  Sterimol/B3: 4.98889
  Sterimol/B4: 7.3836  Sterimol/L: 12.6347 
 
 Surface and Volume Properties
  Accessible surface: 496.039  Positive charged surface: 315.012  Negative charged surface: 181.028  Volume: 248
  Hydrophobic surface: 221.682  Hydrophilic surface: 274.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03714725
PUBCHEM-ZINC06411523