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ENAMINE-ZINC05174950

 MMsINC code: MMs01595148
Type: Neutral
Formula: C19H25N3OS
SMILES:   S(CC(=O)NCC1CCCCC1)c1ncc(n1C)-c1ccccc1
InChI:   InChI=1/C19H25N3OS/c1-22-17(16-10-6-3-7-11-16)13-21-19(22)24-14-18(23)20-12-15-8-4-2-5-9-15/h3,6-7,10-11,13,15H,2,4-5,8-9,12,14H2,1H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.495 g/mol  logS: -6.24837  SlogP: 4.2349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136981  Sterimol/B1: 2.04171  Sterimol/B2: 2.64478  Sterimol/B3: 3.63208
  Sterimol/B4: 6.42636  Sterimol/L: 21.3693 
 
 Surface and Volume Properties
  Accessible surface: 639.463  Positive charged surface: 454.884  Negative charged surface: 184.579  Volume: 343.5
  Hydrophobic surface: 545.219  Hydrophilic surface: 94.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.