MMsINC Database Search


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MMsINC code: MMs02069571

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCCC(=O)Nc1cc(ccc1C)C)c1ccccc1

InChI:

InChI=1/C17H20N2O3S/c1-13-8-9-14(2)16(12-13)19-17(20)10-11-18-23(21,22)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)=42.7476 kcal/mol

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

Topological Properties
Globularity: 0.0763367	Sterimol/B1: 2.13346	Sterimol/B2: 3.77469	Sterimol/B3: 4.72667
Sterimol/B4: 7.60413	Sterimol/L: 16.1014

Surface and Volume Properties
Accessible surface: 596.478	Positive charged surface: 342.142	Negative charged surface: 254.336	Volume: 311.75
Hydrophobic surface: 482.138	Hydrophilic surface: 114.34

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.