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ASINEX-ZINC01346725

 MMsINC code: MMs00241983
Type: Neutral
Formula: C19H29N3O2S
SMILES:   s1cccc1CNC(=O)C1(NC(=O)NC2CCCCC2)CCCCC1
InChI:   InChI=1/C19H29N3O2S/c23-17(20-14-16-10-7-13-25-16)19(11-5-2-6-12-19)22-18(24)21-15-8-3-1-4-9-15/h7,10,13,15H,1-6,8-9,11-12,14H2,(H,20,23)(H2,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.526 g/mol  logS: -4.29375  SlogP: 3.9655  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125289  Sterimol/B1: 2.90401  Sterimol/B2: 3.1409  Sterimol/B3: 4.51443
  Sterimol/B4: 9.77051  Sterimol/L: 14.3439 
 
 Surface and Volume Properties
  Accessible surface: 609.827  Positive charged surface: 413.84  Negative charged surface: 195.987  Volume: 357.625
  Hydrophobic surface: 543.81  Hydrophilic surface: 66.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.