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CHEMBRIDGE-ZINC03864007

 MMsINC code: MMs00754930
Type: Ionized
Formula: C13H12N3O2S-
SMILES:   S(CC(=O)[O-])c1nnc(n1-c1ccccc1)C1CC1
InChI:   InChI=1/C13H13N3O2S/c17-11(18)8-19-13-15-14-12(9-6-7-9)16(13)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.324 g/mol  logS: -3.87447  SlogP: 0.9867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905567  Sterimol/B1: 2.46983  Sterimol/B2: 3.10989  Sterimol/B3: 3.15155
  Sterimol/B4: 8.45675  Sterimol/L: 13.2316 
 
 Surface and Volume Properties
  Accessible surface: 483.242  Positive charged surface: 239.908  Negative charged surface: 243.334  Volume: 250.5
  Hydrophobic surface: 291.453  Hydrophilic surface: 191.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00754929
CHEMBRIDGE-ZINC03864007