MMsINC Database Search


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MMsINC code: MMs02230863

Type: Neutral
Formula: C₁₈H₁₈O₄S₂

SMILES:

S(Sc1ccccc1)c1c(cc(cc1C(O)=O)C(C)(C)C)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.057 kcal/mol

Physical Properties
Molecular Weight: 362.47 g/mol	logS: -7.29232	SlogP: 5.1799	Reactive groups: 1

Topological Properties
Globularity: 0.183886	Sterimol/B1: 4.12805	Sterimol/B2: 4.39782	Sterimol/B3: 5.07817
Sterimol/B4: 6.08166	Sterimol/L: 14.1533

Surface and Volume Properties
Accessible surface: 559.454	Positive charged surface: 308.016	Negative charged surface: 251.438	Volume: 324.125
Hydrophobic surface: 366.523	Hydrophilic surface: 192.931

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02230864
NCID-ZINC01570554