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ENAMINE-ZINC03287471

 MMsINC code: MMs01351285
Type: Ionized
Formula: C11H12N3O2S-
SMILES:   S=C(NCC)N\N=C\c1ccccc1C(=O)[O-]
InChI:   InChI=1/C11H13N3O2S/c1-2-12-11(17)14-13-7-8-5-3-4-6-9(8)10(15)16/h3-7H,2H2,1H3,(H,15,16)(H2,12,14,17)/p-1/b13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.302 g/mol  logS: -3.2036  SlogP: -0.132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013651  Sterimol/B1: 2.55624  Sterimol/B2: 2.71454  Sterimol/B3: 3.1421
  Sterimol/B4: 7.03126  Sterimol/L: 13.533 
 
 Surface and Volume Properties
  Accessible surface: 484.275  Positive charged surface: 247.216  Negative charged surface: 237.059  Volume: 230.25
  Hydrophobic surface: 255.464  Hydrophilic surface: 228.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01351284
ENAMINE-ZINC03287471