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MMsINC code: MMs01275949

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(O)c1ccccc1)c1ccc(OCC)cc1

InChI:

InChI=1/C20H26N2O4S/c1-2-26-18-8-10-19(11-9-18)27(24,25)22-14-12-21(13-15-22)16-20(23)17-6-4-3-5-7-17/h3-11,20,23H,2,12-16H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.321 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -3.28812	SlogP: 2.2207	Reactive groups: 0

Topological Properties
Globularity: 0.0515703	Sterimol/B1: 2.46155	Sterimol/B2: 2.63734	Sterimol/B3: 5.50126
Sterimol/B4: 6.49594	Sterimol/L: 21.8153

Surface and Volume Properties
Accessible surface: 674.19	Positive charged surface: 431.3	Negative charged surface: 242.889	Volume: 371.25
Hydrophobic surface: 549.257	Hydrophilic surface: 124.933

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01275950
ENAMINE-ZINC02651832