MMsINC Database Search


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MMsINC code: MMs00521572

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S₂

SMILES:

s1cccc1CCNS(=O)(=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H16N2O3S2/c1-11(17)16-12-4-6-14(7-5-12)21(18,19)15-9-8-13-3-2-10-20-13/h2-7,10,15H,8-9H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6369 kcal/mol

Physical Properties
Molecular Weight: 324.425 g/mol	logS: -3.06835	SlogP: 2.22747	Reactive groups: 0

Topological Properties
Globularity: 0.0576884	Sterimol/B1: 3.47863	Sterimol/B2: 3.78707	Sterimol/B3: 4.09749
Sterimol/B4: 7.33569	Sterimol/L: 16.7358

Surface and Volume Properties
Accessible surface: 557.33	Positive charged surface: 289.573	Negative charged surface: 267.757	Volume: 284.75
Hydrophobic surface: 422.907	Hydrophilic surface: 134.423

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.