MMsINC Database Search


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MMsINC code: MMs01303960

Type: Neutral
Formula: C₁₇H₁₆N₂O₅S

SMILES:

S(C(C1C(=O)NC(=O)NC1=O)c1ccc(OC)cc1)Cc1occc1

InChI:

InChI=1/C17H16N2O5S/c1-23-11-6-4-10(5-7-11)14(25-9-12-3-2-8-24-12)13-15(20)18-17(22)19-16(13)21/h2-8,13-14H,9H2,1H3,(H2,18,19,20,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.969 kcal/mol

Physical Properties
Molecular Weight: 360.39 g/mol	logS: -4.6139	SlogP: 2.6068	Reactive groups: 0

Topological Properties
Globularity: 0.155329	Sterimol/B1: 2.26721	Sterimol/B2: 3.56485	Sterimol/B3: 4.90003
Sterimol/B4: 7.88456	Sterimol/L: 15.7349

Surface and Volume Properties
Accessible surface: 571.706	Positive charged surface: 327.346	Negative charged surface: 244.361	Volume: 311.625
Hydrophobic surface: 369.866	Hydrophilic surface: 201.84

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.