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MAYBRIDGE-ZINC00089236

 MMsINC code: MMs02129899
Type: Neutral
Formula: C16H25N3O3S
SMILES:   S(CC(=O)C(C)(C)C)c1nc(cc(OC(=O)N(CC)CC)n1)C
InChI:   InChI=1/C16H25N3O3S/c1-7-19(8-2)15(21)22-13-9-11(3)17-14(18-13)23-10-12(20)16(4,5)6/h9H,7-8,10H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.46 g/mol  logS: -4.21536  SlogP: 3.33292  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0871998  Sterimol/B1: 2.06078  Sterimol/B2: 2.27173  Sterimol/B3: 5.18335
  Sterimol/B4: 10.8453  Sterimol/L: 14.2994 
 
 Surface and Volume Properties
  Accessible surface: 601.96  Positive charged surface: 398.496  Negative charged surface: 203.464  Volume: 333.875
  Hydrophobic surface: 405.561  Hydrophilic surface: 196.399
 
 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.