MMsINC Database Search


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MMsINC code: MMs03731105

Type: Neutral
Formula: C₁₈H₂₃NO₃S

SMILES:

S(=O)(=O)(NC(CC)COCc1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C18H23NO3S/c1-3-17(14-22-13-16-9-5-4-6-10-16)19-23(20,21)18-11-7-8-15(2)12-18/h4-12,17,19H,3,13-14H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8562 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -4.1363	SlogP: 3.53512	Reactive groups: 0

Topological Properties
Globularity: 0.148508	Sterimol/B1: 2.34803	Sterimol/B2: 4.31675	Sterimol/B3: 4.72087
Sterimol/B4: 9.17014	Sterimol/L: 16.2424

Surface and Volume Properties
Accessible surface: 606.813	Positive charged surface: 364.606	Negative charged surface: 242.207	Volume: 327.125
Hydrophobic surface: 513.77	Hydrophilic surface: 93.043

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.