MMsINC Database Search


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MMsINC code: MMs02513161

Type: Neutral
Formula: C₁₈H₂₁NO₃S

SMILES:

S(=O)(NC(CC(OC)=O)(C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H21NO3S/c1-14-9-11-16(12-10-14)23(21)19-18(2,13-17(20)22-3)15-7-5-4-6-8-15/h4-12,19H,13H2,1-3H3/t18-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7411 kcal/mol

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -4.23146	SlogP: 3.39722	Reactive groups: 1

Topological Properties
Globularity: 0.215151	Sterimol/B1: 2.70788	Sterimol/B2: 4.51823	Sterimol/B3: 5.9909
Sterimol/B4: 6.83955	Sterimol/L: 15.2505

Surface and Volume Properties
Accessible surface: 575.997	Positive charged surface: 364.894	Negative charged surface: 211.102	Volume: 318.125
Hydrophobic surface: 515.058	Hydrophilic surface: 60.939

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.