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MMsINC code: MMs00961171

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(CC(O)=O)c1c2CCCCc2nc2c1ccc(c2)C(=O)NCCCC

InChI:

InChI=1/C20H24N2O3S/c1-2-3-10-21-20(25)13-8-9-15-17(11-13)22-16-7-5-4-6-14(16)19(15)26-12-18(23)24/h8-9,11H,2-7,10,12H2,1H3,(H,21,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5877 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -5.2698	SlogP: 3.82014	Reactive groups: 0

Topological Properties
Globularity: 0.0218162	Sterimol/B1: 3.15927	Sterimol/B2: 3.1978	Sterimol/B3: 6.04735
Sterimol/B4: 6.61248	Sterimol/L: 19.5471

Surface and Volume Properties
Accessible surface: 650.877	Positive charged surface: 436.932	Negative charged surface: 209.282	Volume: 354.875
Hydrophobic surface: 447.66	Hydrophilic surface: 203.217

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00961172
CHEMDIV-ZINC04885241