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ENAMINE-ZINC03549683

 MMsINC code: MMs01502765
Type: Neutral
Formula: C15H17N3O2S
SMILES:   s1ccnc1NC(=O)C(NC(=O)c1ccccc1)C(C)C
InChI:   InChI=1/C15H17N3O2S/c1-10(2)12(14(20)18-15-16-8-9-21-15)17-13(19)11-6-4-3-5-7-11/h3-10,12H,1-2H3,(H,17,19)(H,16,18,20)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -3.72956  SlogP: 2.5362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740432  Sterimol/B1: 2.15272  Sterimol/B2: 3.79824  Sterimol/B3: 5.10117
  Sterimol/B4: 6.11569  Sterimol/L: 16.6623 
 
 Surface and Volume Properties
  Accessible surface: 529.853  Positive charged surface: 306.301  Negative charged surface: 223.551  Volume: 284
  Hydrophobic surface: 409.763  Hydrophilic surface: 120.09
 
 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.