MMsINC Database Search


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MMsINC code: MMs03827738

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

s1cccc1C(=O)C(=O)NC(C(=O)N(Cc1ccccc1)C)CO

InChI:

InChI=1/C17H18N2O4S/c1-19(10-12-6-3-2-4-7-12)17(23)13(11-20)18-16(22)15(21)14-8-5-9-24-14/h2-9,13,20H,10-11H2,1H3,(H,18,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.154 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -3.30097	SlogP: 1.3329	Reactive groups: 0

Topological Properties
Globularity: 0.0824405	Sterimol/B1: 2.84562	Sterimol/B2: 3.42719	Sterimol/B3: 4.70345
Sterimol/B4: 7.22408	Sterimol/L: 17.0256

Surface and Volume Properties
Accessible surface: 591.089	Positive charged surface: 338.524	Negative charged surface: 252.565	Volume: 316.625
Hydrophobic surface: 448.175	Hydrophilic surface: 142.914

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.