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CHEMDIV-ZINC04959237

 MMsINC code: MMs00973726
Type: Neutral
Formula: C17H28N4O3S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)C(=O)NCCN(C)C)C
InChI:   InChI=1/C17H28N4O3S/c1-13(19-17(23)16(22)18-6-7-20(2)3)15(14-5-4-12-25-14)21-8-10-24-11-9-21/h4-5,12-13,15H,6-11H2,1-3H3,(H,18,22)(H,19,23)/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.502 g/mol  logS: -1.92472  SlogP: 0.3994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591802  Sterimol/B1: 2.16208  Sterimol/B2: 2.63276  Sterimol/B3: 5.1799
  Sterimol/B4: 8.23405  Sterimol/L: 18.6589 
 
 Surface and Volume Properties
  Accessible surface: 642.832  Positive charged surface: 480.141  Negative charged surface: 162.691  Volume: 356.75
  Hydrophobic surface: 523.961  Hydrophilic surface: 118.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00973727
CHEMDIV-ZINC04959237