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MMsINC code: MMs03934926

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S\1\C(=C\c2cc(OC)c(O)cc2)\C(=O)N(/C/1=N/CC)C1CCCCCC1

InChI:

InChI=1/C20H26N2O3S/c1-3-21-20-22(15-8-6-4-5-7-9-15)19(24)18(26-20)13-14-10-11-16(23)17(12-14)25-2/h10-13,15,23H,3-9H2,1-2H3/b18-13-,21-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9959 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -5.08144	SlogP: 4.4158	Reactive groups: 0

Topological Properties
Globularity: 0.0558395	Sterimol/B1: 2.4612	Sterimol/B2: 3.72815	Sterimol/B3: 3.98505
Sterimol/B4: 9.08391	Sterimol/L: 17.3874

Surface and Volume Properties
Accessible surface: 654.668	Positive charged surface: 471.325	Negative charged surface: 183.344	Volume: 361.5
Hydrophobic surface: 527.313	Hydrophilic surface: 127.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs03934927
SPECS-ZINC00992053