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ANALYTICONDISCOVERY-ZINC05413870

 MMsINC code: MMs00036828
Type: Neutral
Formula: C16H23N3O2S
SMILES:   s1ccnc1NC(=O)CC1CCN(CC1CC)C(=O)C1CC1
InChI:   InChI=1/C16H23N3O2S/c1-2-11-10-19(15(21)12-3-4-12)7-5-13(11)9-14(20)18-16-17-6-8-22-16/h6,8,11-13H,2-5,7,9-10H2,1H3,(H,17,18,20)/t11-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.445 g/mol  logS: -2.6614  SlogP: 2.7564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623472  Sterimol/B1: 2.33705  Sterimol/B2: 2.84153  Sterimol/B3: 4.57647
  Sterimol/B4: 8.4165  Sterimol/L: 17.1388 
 
 Surface and Volume Properties
  Accessible surface: 568.755  Positive charged surface: 386.885  Negative charged surface: 181.87  Volume: 310.125
  Hydrophobic surface: 420.53  Hydrophilic surface: 148.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.