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MMsINC code: MMs02458447

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

S1c2c(C(=O)c3c1cccc3O)c(NCCN(CC)CC)ccc2C

InChI:

InChI=1/C20H24N2O2S/c1-4-22(5-2)12-11-21-14-10-9-13(3)20-17(14)19(24)18-15(23)7-6-8-16(18)25-20/h6-10,21,23H,4-5,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.238 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -4.20903	SlogP: 4.14992	Reactive groups: 0

Topological Properties
Globularity: 0.0544581	Sterimol/B1: 2.44115	Sterimol/B2: 5.08207	Sterimol/B3: 5.26725
Sterimol/B4: 6.78689	Sterimol/L: 16.5865

Surface and Volume Properties
Accessible surface: 628.829	Positive charged surface: 414.433	Negative charged surface: 214.396	Volume: 351.25
Hydrophobic surface: 487.251	Hydrophilic surface: 141.578

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02458448
NCID-ZINC05390521