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IFLAB-ZINC04139345

 MMsINC code: MMs02021619
Type: Neutral
Formula: C19H31N3OS
SMILES:   s1cccc1C(N1CCN(CC1)C)C(NC(=O)C1CCCCC1)C
InChI:   InChI=1/C19H31N3OS/c1-15(20-19(23)16-7-4-3-5-8-16)18(17-9-6-14-24-17)22-12-10-21(2)11-13-22/h6,9,14-16,18H,3-5,7-8,10-13H2,1-2H3,(H,20,23)/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.543 g/mol  logS: -3.46403  SlogP: 3.2171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782281  Sterimol/B1: 2.05299  Sterimol/B2: 3.85334  Sterimol/B3: 5.65028
  Sterimol/B4: 6.9562  Sterimol/L: 17.3899 
 
 Surface and Volume Properties
  Accessible surface: 613.596  Positive charged surface: 465.175  Negative charged surface: 148.421  Volume: 356.5
  Hydrophobic surface: 569.927  Hydrophilic surface: 43.669
 
 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


MMs02021620
IFLAB-ZINC04139345