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MMsINC code: MMs01545850

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(Cc1c(noc1C)C)c1ccccc1C(OCC(=O)NC1CCCC1)=O

InChI:

InChI=1/C20H24N2O4S/c1-13-17(14(2)26-22-13)12-27-18-10-6-5-9-16(18)20(24)25-11-19(23)21-15-7-3-4-8-15/h5-6,9-10,15H,3-4,7-8,11-12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.853 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.95753	SlogP: 4.06574	Reactive groups: 0

Topological Properties
Globularity: 0.0668045	Sterimol/B1: 2.01342	Sterimol/B2: 3.2719	Sterimol/B3: 7.12322
Sterimol/B4: 8.4924	Sterimol/L: 18.6752

Surface and Volume Properties
Accessible surface: 687.088	Positive charged surface: 428.952	Negative charged surface: 258.136	Volume: 368.125
Hydrophobic surface: 570.116	Hydrophilic surface: 116.972

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.