MMsINC Database Search


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MMsINC code: MMs00522108

Type: Neutral
Formula: C₁₇H₂₀O₃S

SMILES:

s1c(C)c(cc1C)C1C2=C(OC(=O)C1)CC(CC2=O)(C)C

InChI:

InChI=1/C17H20O3S/c1-9-5-11(10(2)21-9)12-6-15(19)20-14-8-17(3,4)7-13(18)16(12)14/h5,12H,6-8H2,1-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6734 kcal/mol

Physical Properties
Molecular Weight: 304.41 g/mol	logS: -4.39134	SlogP: 4.03864	Reactive groups: 1

Topological Properties
Globularity: 0.269676	Sterimol/B1: 2.19383	Sterimol/B2: 3.08089	Sterimol/B3: 5.2445
Sterimol/B4: 8.88008	Sterimol/L: 12.3341

Surface and Volume Properties
Accessible surface: 494.665	Positive charged surface: 288.914	Negative charged surface: 205.751	Volume: 287.5
Hydrophobic surface: 387.693	Hydrophilic surface: 106.972

Pharmacophoric Properties
Hydrogen bond donors: 0	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.