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ENAMINE-ZINC03338441

 MMsINC code: MMs01381407
Type: Neutral
Formula: C18H23N3O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CNC(C(=O)NCc1ccc(OC)cc1)C
InChI:   InChI=1/C18H23N3O4S/c1-13(18(22)21-12-14-3-7-16(25-2)8-4-14)20-11-15-5-9-17(10-6-15)26(19,23)24/h3-10,13,20H,11-12H2,1-2H3,(H,21,22)(H2,19,23,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.465 g/mol  logS: -3.67005  SlogP: 1.6699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279094  Sterimol/B1: 2.0213  Sterimol/B2: 2.90142  Sterimol/B3: 4.13989
  Sterimol/B4: 5.93833  Sterimol/L: 22.925 
 
 Surface and Volume Properties
  Accessible surface: 677.721  Positive charged surface: 420.946  Negative charged surface: 256.775  Volume: 349.375
  Hydrophobic surface: 451.316  Hydrophilic surface: 226.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs01381408
ENAMINE-ZINC03338441