MMsINC Database Search


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MMsINC code: MMs02354162

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NC(=O)NCCC=C(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C14H20N2O4S/c1-11(2)5-4-10-15-14(17)16-21(18,19)13-8-6-12(20-3)7-9-13/h5-9H,4,10H2,1-3H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.84824 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -3.05406	SlogP: 2.0394	Reactive groups: 0

Topological Properties
Globularity: 0.0455695	Sterimol/B1: 3.45145	Sterimol/B2: 4.1811	Sterimol/B3: 5.1229
Sterimol/B4: 5.71802	Sterimol/L: 16.3663

Surface and Volume Properties
Accessible surface: 578.319	Positive charged surface: 378.31	Negative charged surface: 200.009	Volume: 287.375
Hydrophobic surface: 428.796	Hydrophilic surface: 149.523

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.