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MMsINC code: MMs00320572

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

s1cccc1C(=O)N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCCO

InChI:

InChI=1/C19H20N2O4S/c1-25-15-6-5-13-10-14(18(23)20-16(13)11-15)12-21(7-3-8-22)19(24)17-4-2-9-26-17/h2,4-6,9-11,22H,3,7-8,12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.659 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -3.91554	SlogP: 2.617	Reactive groups: 0

Topological Properties
Globularity: 0.0687671	Sterimol/B1: 2.64139	Sterimol/B2: 4.99072	Sterimol/B3: 5.10938
Sterimol/B4: 5.56765	Sterimol/L: 17.6582

Surface and Volume Properties
Accessible surface: 607.079	Positive charged surface: 395.609	Negative charged surface: 211.47	Volume: 337.625
Hydrophobic surface: 455.427	Hydrophilic surface: 151.652

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.