MMsINC Database Search


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MMsINC code: MMs00282686

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1OCC)c1cc(ccc1OC)C

InChI:

InChI=1/C20H26N2O4S/c1-4-26-18-8-6-5-7-17(18)21-11-13-22(14-12-21)27(23,24)20-15-16(2)9-10-19(20)25-3/h5-10,15H,4,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.494 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -4.07092	SlogP: 2.91322	Reactive groups: 0

Topological Properties
Globularity: 0.13918	Sterimol/B1: 2.24345	Sterimol/B2: 3.4681	Sterimol/B3: 6.35491
Sterimol/B4: 8.5659	Sterimol/L: 17.2828

Surface and Volume Properties
Accessible surface: 662.121	Positive charged surface: 457.9	Negative charged surface: 204.221	Volume: 372.5
Hydrophobic surface: 573.935	Hydrophilic surface: 88.186

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.