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PUBCHEM-ZINC00326288

 MMsINC code: MMs02655019
Type: Neutral
Formula: C18H23N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(C)(C)C)C(=O)Cc1ccccc1)C
InChI:   InChI=1/C18H23N3O2S/c1-13-12-24-17(19-13)20-15(22)11-21(18(2,3)4)16(23)10-14-8-6-5-7-9-14/h5-9,12H,10-11H2,1-4H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -4.24931  SlogP: 3.25979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112466  Sterimol/B1: 3.20569  Sterimol/B2: 3.70131  Sterimol/B3: 4.1534
  Sterimol/B4: 7.76727  Sterimol/L: 16.5319 
 
 Surface and Volume Properties
  Accessible surface: 609.898  Positive charged surface: 368.196  Negative charged surface: 241.702  Volume: 335
  Hydrophobic surface: 494.503  Hydrophilic surface: 115.395
 
 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.