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ANALYTICONDISCOVERY-ZINC05412795

 MMsINC code: MMs00036572
Type: Neutral
Formula: C18H29N3O2S
SMILES:   s1ccnc1NC(=O)CC1CCN(CC1CC)C(=O)CCCCC
InChI:   InChI=1/C18H29N3O2S/c1-3-5-6-7-17(23)21-10-8-15(14(4-2)13-21)12-16(22)20-18-19-9-11-24-18/h9,11,14-15H,3-8,10,12-13H2,1-2H3,(H,19,20,22)/t14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.515 g/mol  logS: -4.10733  SlogP: 3.9267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530305  Sterimol/B1: 2.86232  Sterimol/B2: 3.31704  Sterimol/B3: 4.71839
  Sterimol/B4: 8.45039  Sterimol/L: 20.1181 
 
 Surface and Volume Properties
  Accessible surface: 633.84  Positive charged surface: 465.161  Negative charged surface: 168.679  Volume: 349.625
  Hydrophobic surface: 504.249  Hydrophilic surface: 129.591
 
 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.