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MMsINC code: MMs01636829

Type: Neutral
Formula: C₁₉H₂₄N₂O₂S

SMILES:

S(Cc1ccc(cc1)C(=O)NCC(N1CCCC1)c1occc1)C

InChI:

InChI=1/C19H24N2O2S/c1-24-14-15-6-8-16(9-7-15)19(22)20-13-17(18-5-4-12-23-18)21-10-2-3-11-21/h4-9,12,17H,2-3,10-11,13-14H2,1H3,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3691 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -4.46619	SlogP: 4.0714	Reactive groups: 0

Topological Properties
Globularity: 0.0612161	Sterimol/B1: 2.20463	Sterimol/B2: 3.76712	Sterimol/B3: 5.37366
Sterimol/B4: 6.35552	Sterimol/L: 18.9753

Surface and Volume Properties
Accessible surface: 639.592	Positive charged surface: 401.144	Negative charged surface: 238.448	Volume: 345.25
Hydrophobic surface: 547.71	Hydrophilic surface: 91.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01636830
ENAMINE-ZINC05704766