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CHEMDIV-ZINC00201297

 MMsINC code: MMs00838523
Type: Neutral
Formula: C14H17N3O2S
SMILES:   S1C(N(N=C1NC(=O)C)C(=O)C)(C)c1ccc(cc1)C
InChI:   InChI=1/C14H17N3O2S/c1-9-5-7-12(8-6-9)14(4)17(11(3)19)16-13(20-14)15-10(2)18/h5-8H,1-4H3,(H,15,16,18)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.375 g/mol  logS: -4.26008  SlogP: 2.48162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186403  Sterimol/B1: 2.57449  Sterimol/B2: 3.06074  Sterimol/B3: 6.02805
  Sterimol/B4: 6.60902  Sterimol/L: 15.158 
 
 Surface and Volume Properties
  Accessible surface: 519.826  Positive charged surface: 307.43  Negative charged surface: 212.396  Volume: 274.125
  Hydrophobic surface: 385.759  Hydrophilic surface: 134.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.