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PUBCHEM-ZINC00326290

 MMsINC code: MMs02655020
Type: Neutral
Formula: C18H23N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)C(C)(C)C)C
InChI:   InChI=1/C18H23N3O2S/c1-12-6-8-14(9-7-12)16(23)21(18(3,4)5)10-15(22)20-17-19-13(2)11-24-17/h6-9,11H,10H2,1-5H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=261.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -4.66176  SlogP: 3.63934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959558  Sterimol/B1: 2.52397  Sterimol/B2: 2.95822  Sterimol/B3: 5.24622
  Sterimol/B4: 8.1528  Sterimol/L: 17.0383 
 
 Surface and Volume Properties
  Accessible surface: 596.679  Positive charged surface: 355.087  Negative charged surface: 241.592  Volume: 329.125
  Hydrophobic surface: 464.719  Hydrophilic surface: 131.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.