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CHEMBRIDGE-ZINC03864007

 MMsINC code: MMs00754929
Type: Neutral
Formula: C13H13N3O2S
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.332 g/mol  logS: -3.61402  SlogP: 2.3214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986055  Sterimol/B1: 2.49214  Sterimol/B2: 3.42561  Sterimol/B3: 3.48477
  Sterimol/B4: 8.87486  Sterimol/L: 13.9868 
 
 Surface and Volume Properties
  Accessible surface: 501.153  Positive charged surface: 280.295  Negative charged surface: 220.858  Volume: 252.875
  Hydrophobic surface: 300.197  Hydrophilic surface: 200.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00754930
CHEMBRIDGE-ZINC03864007