MMsINC Database Search


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MMsINC code: MMs01636260

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCCC(=O)Nc1ccccc1)c1cc(ccc1C)C

InChI:

InChI=1/C17H20N2O3S/c1-13-8-9-14(2)16(12-13)23(21,22)18-11-10-17(20)19-15-6-4-3-5-7-15/h3-9,12,18H,10-11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0554 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.7356	SlogP: 2.61054	Reactive groups: 0

Topological Properties
Globularity: 0.0808535	Sterimol/B1: 2.0594	Sterimol/B2: 4.2354	Sterimol/B3: 4.4467
Sterimol/B4: 7.62625	Sterimol/L: 15.9616

Surface and Volume Properties
Accessible surface: 590.975	Positive charged surface: 334.693	Negative charged surface: 256.282	Volume: 311.125
Hydrophobic surface: 475.978	Hydrophilic surface: 114.997

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.