MMsINC Database Search


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MMsINC code: MMs01475538

Type: Neutral
Formula: C₁₉H₂₀O₃S

SMILES:

s1c2CCCCc2cc1C(OCC(=O)c1cc(ccc1C)C)=O

InChI:

InChI=1/C19H20O3S/c1-12-7-8-13(2)15(9-12)16(20)11-22-19(21)18-10-14-5-3-4-6-17(14)23-18/h7-10H,3-6,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2284 kcal/mol

Physical Properties
Molecular Weight: 328.432 g/mol	logS: -5.70918	SlogP: 4.28338	Reactive groups: 0

Topological Properties
Globularity: 0.0114721	Sterimol/B1: 2.11642	Sterimol/B2: 2.87733	Sterimol/B3: 3.07802
Sterimol/B4: 7.54688	Sterimol/L: 18.6316

Surface and Volume Properties
Accessible surface: 593.38	Positive charged surface: 372.821	Negative charged surface: 220.559	Volume: 316.75
Hydrophobic surface: 529.488	Hydrophilic surface: 63.892

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.