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COMGENEX-ZINC06777263

 MMsINC code: MMs01209594
Type: Tautomer
Formula: C17H25N3O3S
SMILES:   S1CC(=O)N(CCC(=O)NCCN(C)C)C1c1ccccc1OC
InChI:   InChI=1/C17H25N3O3S/c1-19(2)11-9-18-15(21)8-10-20-16(22)12-24-17(20)13-6-4-5-7-14(13)23-3/h4-7,17H,8-12H2,1-3H3,(H,18,21)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.471 g/mol  logS: -2.44923  SlogP: 1.4326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141921  Sterimol/B1: 3.92871  Sterimol/B2: 4.50921  Sterimol/B3: 5.93572
  Sterimol/B4: 6.17482  Sterimol/L: 16.3562 
 
 Surface and Volume Properties
  Accessible surface: 611.767  Positive charged surface: 470.616  Negative charged surface: 141.151  Volume: 338.25
  Hydrophobic surface: 494.297  Hydrophilic surface: 117.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01209593
COMGENEX-ZINC06777263