MMsINC Database Search


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MMsINC code: MMs00121174

Type: Neutral
Formula: C₁₇H₁₉NO₃S

SMILES:

S(=O)(=O)(c1ccc(cc1)C(=O)N(CC)CC)c1ccccc1

InChI:

InChI=1/C17H19NO3S/c1-3-18(4-2)17(19)14-10-12-16(13-11-14)22(20,21)15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8857 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -4.04399	SlogP: 3.0014	Reactive groups: 0

Topological Properties
Globularity: 0.138697	Sterimol/B1: 2.40512	Sterimol/B2: 3.95783	Sterimol/B3: 4.87175
Sterimol/B4: 6.33631	Sterimol/L: 14.9319

Surface and Volume Properties
Accessible surface: 548.084	Positive charged surface: 300.642	Negative charged surface: 247.442	Volume: 299.25
Hydrophobic surface: 422.435	Hydrophilic surface: 125.649

Pharmacophoric Properties
Hydrogen bond donors: 0	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.