MMsINC Database Search


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MMsINC code: MMs02058280

Type: Neutral
Formula: C₁₆H₁₈N₂O₅S

SMILES:

S(=O)(=O)(C(CNC(=O)C(=O)NC)c1occc1)c1ccc(cc1)C

InChI:

InChI=1/C16H18N2O5S/c1-11-5-7-12(8-6-11)24(21,22)14(13-4-3-9-23-13)10-18-16(20)15(19)17-2/h3-9,14H,10H2,1-2H3,(H,17,19)(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6445 kcal/mol

Physical Properties
Molecular Weight: 350.395 g/mol	logS: -3.8641	SlogP: 1.06072	Reactive groups: 0

Topological Properties
Globularity: 0.0507151	Sterimol/B1: 2.60541	Sterimol/B2: 3.60304	Sterimol/B3: 4.16177
Sterimol/B4: 7.81088	Sterimol/L: 17.7044

Surface and Volume Properties
Accessible surface: 585.336	Positive charged surface: 356.347	Negative charged surface: 228.989	Volume: 311.75
Hydrophobic surface: 434.632	Hydrophilic surface: 150.704

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.