MMsINC Database Search


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MMsINC code: MMs01636685

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(=O)N(C)C

InChI:

InChI=1/C14H16N2O4S/c1-16(2)14(17)11-5-7-13(8-6-11)21(18,19)15-10-12-4-3-9-20-12/h3-9,15H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0061 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -2.78247	SlogP: 1.7263	Reactive groups: 0

Topological Properties
Globularity: 0.0734601	Sterimol/B1: 2.52453	Sterimol/B2: 3.32522	Sterimol/B3: 4.09181
Sterimol/B4: 6.35676	Sterimol/L: 17.134

Surface and Volume Properties
Accessible surface: 538.863	Positive charged surface: 312.286	Negative charged surface: 226.576	Volume: 273.375
Hydrophobic surface: 404.85	Hydrophilic surface: 134.013

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.