MMsINC Database Search


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MMsINC code: MMs02524540

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NC(C(=O)NCc1ccccc1OC)C)c1ccccc1

InChI:

InChI=1/C17H20N2O4S/c1-13(19-24(21,22)15-9-4-3-5-10-15)17(20)18-12-14-8-6-7-11-16(14)23-2/h3-11,13,19H,12H2,1-2H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1973 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -3.54092	SlogP: 1.9448	Reactive groups: 0

Topological Properties
Globularity: 0.0821074	Sterimol/B1: 2.26589	Sterimol/B2: 2.79888	Sterimol/B3: 4.73574
Sterimol/B4: 7.91635	Sterimol/L: 14.934

Surface and Volume Properties
Accessible surface: 605.172	Positive charged surface: 358.303	Negative charged surface: 246.869	Volume: 320.625
Hydrophobic surface: 470.532	Hydrophilic surface: 134.64

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.