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OAKWOOD-ZINC04294338

 MMsINC code: MMs02551925
Type: Ionized
Formula: C14H16N3O2S-
SMILES:   s1c2c(c3c1ncnc3NCCC(=O)[O-])C(CCC2)C
InChI:   InChI=1/C14H17N3O2S/c1-8-3-2-4-9-11(8)12-13(15-6-5-10(18)19)16-7-17-14(12)20-9/h7-8H,2-6H2,1H3,(H,18,19)(H,15,16,17)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=10.6711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.367 g/mol  logS: -4.40263  SlogP: 1.68297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073768  Sterimol/B1: 2.3614  Sterimol/B2: 2.80501  Sterimol/B3: 4.78239
  Sterimol/B4: 7.64667  Sterimol/L: 13.8294 
 
 Surface and Volume Properties
  Accessible surface: 494.906  Positive charged surface: 320.971  Negative charged surface: 169.16  Volume: 263.875
  Hydrophobic surface: 308.925  Hydrophilic surface: 185.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02551924
OAKWOOD-ZINC04294338