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CHEMDIV-ZINC00263255

 MMsINC code: MMs00847900
Type: Neutral
Formula: C15H23N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCc1cccnc1)CCC
InChI:   InChI=1/C15H23N3O3S/c1-2-10-22(20,21)18-8-5-14(6-9-18)15(19)17-12-13-4-3-7-16-11-13/h3-4,7,11,14H,2,5-6,8-10,12H2,1H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.433 g/mol  logS: -0.99475  SlogP: 1.416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818377  Sterimol/B1: 2.24559  Sterimol/B2: 3.08682  Sterimol/B3: 5.18772
  Sterimol/B4: 7.14489  Sterimol/L: 17.3795 
 
 Surface and Volume Properties
  Accessible surface: 587.457  Positive charged surface: 416.137  Negative charged surface: 171.32  Volume: 307.75
  Hydrophobic surface: 448.539  Hydrophilic surface: 138.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.