MMsINC Database Search


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MMsINC code: MMs02152447

Type: Neutral
Formula: C₁₈H₁₈O₄S₂

SMILES:

s1c(c2c(C(=O)CC(C2)c2ccccc2)c1S(=O)C)C(OCC)=O

InChI:

InChI=1/C18H18O4S2/c1-3-22-17(20)16-13-9-12(11-7-5-4-6-8-11)10-14(19)15(13)18(23-16)24(2)21/h4-8,12H,3,9-10H2,1-2H3/t12-,24+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0432 kcal/mol

Physical Properties
Molecular Weight: 362.47 g/mol	logS: -4.57655	SlogP: 3.57487	Reactive groups: 0

Topological Properties
Globularity: 0.0892185	Sterimol/B1: 2.54042	Sterimol/B2: 3.57602	Sterimol/B3: 3.59061
Sterimol/B4: 10.7259	Sterimol/L: 15.1012

Surface and Volume Properties
Accessible surface: 593.909	Positive charged surface: 346.865	Negative charged surface: 247.044	Volume: 324.5
Hydrophobic surface: 462.206	Hydrophilic surface: 131.703

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.