MMsINC Database Search


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MMsINC code: MMs02602458

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S(=O)(=O)(CC(=O)Nc1cc(ccc1)C)CC(=O)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6083 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -4.16849	SlogP: 1.98702	Reactive groups: 0

Topological Properties
Globularity: 0.0234551	Sterimol/B1: 2.36255	Sterimol/B2: 2.89499	Sterimol/B3: 4.06368
Sterimol/B4: 4.57863	Sterimol/L: 20.5925

Surface and Volume Properties
Accessible surface: 614.237	Positive charged surface: 351.62	Negative charged surface: 262.617	Volume: 312.5
Hydrophobic surface: 478.018	Hydrophilic surface: 136.219

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.