MMsINC Database Search


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MMsINC code: MMs02869086

Type: Neutral
Formula: C₁₇H₂₀O₃S

SMILES:

S(Oc1ccccc1C)(=O)(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H20O3S/c1-13-7-5-6-8-16(13)20-21(18,19)15-11-9-14(10-12-15)17(2,3)4/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3112 kcal/mol

Physical Properties
Molecular Weight: 304.41 g/mol	logS: -5.66226	SlogP: 4.06022	Reactive groups: 0

Topological Properties
Globularity: 0.0778085	Sterimol/B1: 3.12671	Sterimol/B2: 3.77869	Sterimol/B3: 4.24305
Sterimol/B4: 5.98415	Sterimol/L: 14.8593

Surface and Volume Properties
Accessible surface: 516.672	Positive charged surface: 290.428	Negative charged surface: 226.243	Volume: 292.75
Hydrophobic surface: 408.042	Hydrophilic surface: 108.63

Pharmacophoric Properties
Hydrogen bond donors: 0	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.