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MAYBRIDGE-ZINC04376211

 MMsINC code: MMs02172554
Type: Neutral
Formula: C12H15N3O3S
SMILES:   S(CC#C)c1nc(cc(OC(=O)N(C)C)n1)COC
InChI:   InChI=1/C12H15N3O3S/c1-5-6-19-11-13-9(8-17-4)7-10(14-11)18-12(16)15(2)3/h1,7H,6,8H2,2-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.336 g/mol  logS: -3.4913  SlogP: 1.67511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019938  Sterimol/B1: 2.51255  Sterimol/B2: 2.51309  Sterimol/B3: 3.6615
  Sterimol/B4: 9.64817  Sterimol/L: 13.7516 
 
 Surface and Volume Properties
  Accessible surface: 549.692  Positive charged surface: 397.599  Negative charged surface: 152.093  Volume: 266.875
  Hydrophobic surface: 422.499  Hydrophilic surface: 127.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.