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OTAVA-ZINC01770268

 MMsINC code: MMs02561550
Type: Ionized
Formula: C10H10N3O2S-
SMILES:   S(\C(=N\N=C/c1ccc(cc1)C(=O)[O-])\N)C
InChI:   InChI=1/C10H11N3O2S/c1-16-10(11)13-12-6-7-2-4-8(5-3-7)9(14)15/h2-6H,1H3,(H2,11,13)(H,14,15)/p-1/b12-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.275 g/mol  logS: -3.2487  SlogP: 0.0617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326665  Sterimol/B1: 2.41645  Sterimol/B2: 3.27125  Sterimol/B3: 3.54191
  Sterimol/B4: 5.0661  Sterimol/L: 14.6609 
 
 Surface and Volume Properties
  Accessible surface: 449.879  Positive charged surface: 238.382  Negative charged surface: 211.497  Volume: 213
  Hydrophobic surface: 224.099  Hydrophilic surface: 225.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02561549
OTAVA-ZINC01770268