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NCID-ZINC01760850

 MMsINC code: MMs02367179
Type: Ionized
Formula: C12H15N4O2S-
SMILES:   S=C1N=CNc2n(cnc12)CCCCCCC(=O)[O-]
InChI:   InChI=1/C12H16N4O2S/c17-9(18)5-3-1-2-4-6-16-8-15-10-11(16)13-7-14-12(10)19/h7-8H,1-6H2,(H,17,18)(H,13,14,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.344 g/mol  logS: -3.56216  SlogP: 0.9792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468936  Sterimol/B1: 2.47353  Sterimol/B2: 2.8135  Sterimol/B3: 3.88578
  Sterimol/B4: 6.88248  Sterimol/L: 17.5959 
 
 Surface and Volume Properties
  Accessible surface: 518.652  Positive charged surface: 316.964  Negative charged surface: 201.688  Volume: 255.875
  Hydrophobic surface: 260.709  Hydrophilic surface: 257.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs02367178
NCID-ZINC01760850