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ENAMINE-ZINC06376449

 MMsINC code: MMs01662531
Type: Ionized
Formula: C12H14N3O2S2-
SMILES:   S1C(CC(=O)[O-])C(=NN=C1NC(C)C)c1sccc1
InChI:   InChI=1/C12H15N3O2S2/c1-7(2)13-12-15-14-11(8-4-3-5-18-8)9(19-12)6-10(16)17/h3-5,7,9H,6H2,1-2H3,(H,13,15)(H,16,17)/p-1/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.395 g/mol  logS: -3.9598  SlogP: 1.0616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456308  Sterimol/B1: 2.30797  Sterimol/B2: 3.12127  Sterimol/B3: 3.496
  Sterimol/B4: 7.75527  Sterimol/L: 14.9655 
 
 Surface and Volume Properties
  Accessible surface: 505.68  Positive charged surface: 241.782  Negative charged surface: 263.898  Volume: 261.375
  Hydrophobic surface: 303.573  Hydrophilic surface: 202.107
 
 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:


MMs01662530
ENAMINE-ZINC06376449