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MMsINC code: MMs01700437

Type: Neutral
Formula: C₂₀H₂₆N₂O₂S

SMILES:

S(=O)(=O)(CCN1CCN(CC1)c1ccccc1)c1cc(ccc1C)C

InChI:

InChI=1/C20H26N2O2S/c1-17-8-9-18(2)20(16-17)25(23,24)15-14-21-10-12-22(13-11-21)19-6-4-3-5-7-19/h3-9,16H,10-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.967 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -3.92844	SlogP: 2.89934	Reactive groups: 0

Topological Properties
Globularity: 0.0760547	Sterimol/B1: 2.50188	Sterimol/B2: 3.58807	Sterimol/B3: 5.11914
Sterimol/B4: 6.65818	Sterimol/L: 18.9706

Surface and Volume Properties
Accessible surface: 623.496	Positive charged surface: 390.445	Negative charged surface: 233.051	Volume: 351.25
Hydrophobic surface: 556.662	Hydrophilic surface: 66.834

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

MMs01700438
ENAMINE-ZINC06822489