MMsINC Database Search


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MMsINC code: MMs00092471

Type: Neutral
Formula: C₁₄H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N(CC=C)CC=C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H18N2O3S/c1-4-10-16(11-5-2)20(18,19)14-8-6-13(7-9-14)15-12(3)17/h4-9H,1-2,10-11H2,3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5317 kcal/mol

Physical Properties
Molecular Weight: 294.375 g/mol	logS: -2.50035	SlogP: 2.0077	Reactive groups: 0

Topological Properties
Globularity: 0.0864974	Sterimol/B1: 2.80999	Sterimol/B2: 4.2816	Sterimol/B3: 4.93951
Sterimol/B4: 5.03082	Sterimol/L: 16.5387

Surface and Volume Properties
Accessible surface: 525.564	Positive charged surface: 293.4	Negative charged surface: 232.164	Volume: 279.875
Hydrophobic surface: 320.658	Hydrophilic surface: 204.906

Pharmacophoric Properties
Hydrogen bond donors: 1	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.