MMsINC Database Search


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MMsINC code: MMs02869114

Type: Neutral
Formula: C₁₈H₂₂O₃S

SMILES:

S(Oc1cccc(C)c1C)(=O)(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H22O3S/c1-13-7-6-8-17(14(13)2)21-22(19,20)16-11-9-15(10-12-16)18(3,4)5/h6-12H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8183 kcal/mol

Physical Properties
Molecular Weight: 318.437 g/mol	logS: -6.13618	SlogP: 4.36864	Reactive groups: 0

Topological Properties
Globularity: 0.0658917	Sterimol/B1: 2.9647	Sterimol/B2: 3.31028	Sterimol/B3: 3.82547
Sterimol/B4: 6.74087	Sterimol/L: 15.4216

Surface and Volume Properties
Accessible surface: 539.835	Positive charged surface: 307.582	Negative charged surface: 232.253	Volume: 311.375
Hydrophobic surface: 430.727	Hydrophilic surface: 109.108

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.