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MMsINC code: MMs01651634

Type: Tautomer
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(O)c1ccccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H26N2O3S/c1-16-8-9-19(14-17(16)2)26(24,25)22-12-10-21(11-13-22)15-20(23)18-6-4-3-5-7-18/h3-9,14,20,23H,10-13,15H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.705 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -3.85837	SlogP: 2.43884	Reactive groups: 0

Topological Properties
Globularity: 0.119915	Sterimol/B1: 2.06744	Sterimol/B2: 3.65008	Sterimol/B3: 4.75334
Sterimol/B4: 8.1237	Sterimol/L: 16.2569

Surface and Volume Properties
Accessible surface: 635.703	Positive charged surface: 392.68	Negative charged surface: 243.023	Volume: 362.625
Hydrophobic surface: 540.644	Hydrophilic surface: 95.059

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

search links for this molecule:

Parent related molecule:

MMs01651633
ENAMINE-ZINC06051813