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ENAMINE-ZINC03455648

 MMsINC code: MMs01453770
Type: Tautomer
Formula: C17H27N3O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CN1CC(CC(C1)C)C
InChI:   InChI=1/C17H27N3O3S/c1-13-9-14(2)11-20(10-13)12-17(21)19-8-7-15-3-5-16(6-4-15)24(18,22)23/h3-6,13-14H,7-12H2,1-2H3,(H,19,21)(H2,18,22,23)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.487 g/mol  logS: -2.87467  SlogP: 0.97057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393009  Sterimol/B1: 2.21725  Sterimol/B2: 2.92974  Sterimol/B3: 4.44549
  Sterimol/B4: 6.18057  Sterimol/L: 20.6294 
 
 Surface and Volume Properties
  Accessible surface: 631.18  Positive charged surface: 433.517  Negative charged surface: 197.663  Volume: 338.875
  Hydrophobic surface: 427.567  Hydrophilic surface: 203.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01453769
ENAMINE-ZINC03455648