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COMGENEX-ZINC06833396

 MMsINC code: MMs01212712
Type: Tautomer
Formula: C17H23N3O3S
SMILES:   S1CC(=O)N(CC(=O)N2CCN(CC2)C)C1c1ccc(OC)cc1
InChI:   InChI=1/C17H23N3O3S/c1-18-7-9-19(10-8-18)15(21)11-20-16(22)12-24-17(20)13-3-5-14(23-2)6-4-13/h3-6,17H,7-12H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.455 g/mol  logS: -2.61016  SlogP: 1.1387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120469  Sterimol/B1: 3.06179  Sterimol/B2: 4.00186  Sterimol/B3: 4.82908
  Sterimol/B4: 8.31622  Sterimol/L: 15.3628 
 
 Surface and Volume Properties
  Accessible surface: 600.369  Positive charged surface: 454.473  Negative charged surface: 145.897  Volume: 331.5
  Hydrophobic surface: 489.732  Hydrophilic surface: 110.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01212711
COMGENEX-ZINC06833396