MMsINC Database Search


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MMsINC code: MMs00575164

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

s1cccc1C(=O)Nc1cc(ccc1C(O)C)C(C)(C)C

InChI:

InChI=1/C17H21NO2S/c1-11(19)13-8-7-12(17(2,3)4)10-14(13)18-16(20)15-6-5-9-21-15/h5-11,19H,1-4H3,(H,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4735 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -5.27935	SlogP: 4.4467	Reactive groups: 0

Topological Properties
Globularity: 0.0764396	Sterimol/B1: 2.26985	Sterimol/B2: 2.87479	Sterimol/B3: 4.25043
Sterimol/B4: 8.26365	Sterimol/L: 15.2193

Surface and Volume Properties
Accessible surface: 541.99	Positive charged surface: 302.215	Negative charged surface: 239.775	Volume: 299.5
Hydrophobic surface: 402.68	Hydrophilic surface: 139.31

Pharmacophoric Properties
Hydrogen bond donors: 2	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.