MMsINC Database Search


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MMsINC code: MMs02279333

Type: Neutral
Formula: C₁₈H₂₁NO₃S

SMILES:

S(=O)(=O)(N1CCC(O)(CC1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H21NO3S/c1-15-7-9-17(10-8-15)23(21,22)19-13-11-18(20,12-14-19)16-5-3-2-4-6-16/h2-10,20H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.354 kcal/mol

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -3.8901	SlogP: 2.97882	Reactive groups: 0

Topological Properties
Globularity: 0.150912	Sterimol/B1: 2.51352	Sterimol/B2: 3.50247	Sterimol/B3: 4.03497
Sterimol/B4: 7.83279	Sterimol/L: 14.5959

Surface and Volume Properties
Accessible surface: 549.577	Positive charged surface: 317.098	Negative charged surface: 232.48	Volume: 315.5
Hydrophobic surface: 467.255	Hydrophilic surface: 82.322

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.