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MMsINC code: MMs00896979

Type: Neutral
Formula: C₂₀H₂₁NO₃S

SMILES:

S1CC(=O)N(C1c1ccc(cc1)C(C)(C)C)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C20H21NO3S/c1-20(2,3)15-9-7-13(8-10-15)18-21(17(22)12-25-18)16-6-4-5-14(11-16)19(23)24/h4-11,18H,12H2,1-3H3,(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.508 kcal/mol

Physical Properties
Molecular Weight: 355.458 g/mol	logS: -6.25931	SlogP: 4.5564	Reactive groups: 0

Topological Properties
Globularity: 0.193869	Sterimol/B1: 3.66922	Sterimol/B2: 5.04787	Sterimol/B3: 5.7987
Sterimol/B4: 6.75585	Sterimol/L: 13.3816

Surface and Volume Properties
Accessible surface: 588.606	Positive charged surface: 346.718	Negative charged surface: 241.888	Volume: 337
Hydrophobic surface: 366.321	Hydrophilic surface: 222.285

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00896980
CHEMDIV-ZINC02949280