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ENAMINE-ZINC03264332

 MMsINC code: MMs01338660
Type: Neutral
Formula: C17H21N3O2S
SMILES:   s1ccnc1NC(=O)C(NC(=O)c1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C17H21N3O2S/c1-11(14(21)20-16-18-9-10-23-16)19-15(22)12-5-7-13(8-6-12)17(2,3)4/h5-11H,1-4H3,(H,19,22)(H,18,20,21)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -5.3456  SlogP: 3.1976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362898  Sterimol/B1: 2.30103  Sterimol/B2: 2.40334  Sterimol/B3: 4.59492
  Sterimol/B4: 7.37345  Sterimol/L: 18.8903 
 
 Surface and Volume Properties
  Accessible surface: 594.586  Positive charged surface: 355.818  Negative charged surface: 238.768  Volume: 319.375
  Hydrophobic surface: 421.027  Hydrophilic surface: 173.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.