MMsINC Database Search


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MMsINC code: MMs01624402

Type: Neutral
Formula: C₁₈H₂₁NO₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(Oc1cc(ccc1)C)=O

InChI:

InChI=1/C18H21NO4S/c1-4-19(5-2)24(21,22)17-11-9-15(10-12-17)18(20)23-16-8-6-7-14(3)13-16/h6-13H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6393 kcal/mol

Physical Properties
Molecular Weight: 347.435 g/mol	logS: -4.54084	SlogP: 3.24472	Reactive groups: 0

Topological Properties
Globularity: 0.0582147	Sterimol/B1: 2.43029	Sterimol/B2: 3.54127	Sterimol/B3: 4.38075
Sterimol/B4: 6.41345	Sterimol/L: 17.8767

Surface and Volume Properties
Accessible surface: 604.348	Positive charged surface: 350.803	Negative charged surface: 253.545	Volume: 329.625
Hydrophobic surface: 478.702	Hydrophilic surface: 125.646

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.