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CHEMDIV-ZINC06941438

 MMsINC code: MMs01066251
Type: Neutral
Formula: C19H23N3O4S
SMILES:   S(=O)(=O)(NC1CCCC(C)C1C)c1cc2-c3n(cnc3C(Oc2cc1)=O)C
InChI:   InChI=1/C19H23N3O4S/c1-11-5-4-6-15(12(11)2)21-27(24,25)13-7-8-16-14(9-13)18-17(19(23)26-16)20-10-22(18)3/h7-12,15,21H,4-6H2,1-3H3/t11-,12-,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.476 g/mol  logS: -5.33762  SlogP: 3.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16573  Sterimol/B1: 3.33746  Sterimol/B2: 3.96583  Sterimol/B3: 4.62836
  Sterimol/B4: 7.61065  Sterimol/L: 15.058 
 
 Surface and Volume Properties
  Accessible surface: 568.425  Positive charged surface: 352.421  Negative charged surface: 216.004  Volume: 346.375
  Hydrophobic surface: 370.76  Hydrophilic surface: 197.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.