MMsINC Database Search


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MMsINC code: MMs00114693

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H20N2O3S/c1-3-19(13-15-7-5-4-6-8-15)23(21,22)17-11-9-16(10-12-17)18-14(2)20/h4-12H,3,13H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8387 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.603	SlogP: 3.1222	Reactive groups: 0

Topological Properties
Globularity: 0.0565661	Sterimol/B1: 2.55552	Sterimol/B2: 2.68219	Sterimol/B3: 4.99761
Sterimol/B4: 7.35271	Sterimol/L: 17.8097

Surface and Volume Properties
Accessible surface: 563.246	Positive charged surface: 320.801	Negative charged surface: 242.445	Volume: 316.25
Hydrophobic surface: 440.188	Hydrophilic surface: 123.058

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.