MMsINC Database Search


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MMsINC code: MMs00363028

Type: Neutral
Formula: C₂₂H₃₀O₄S

SMILES:

S(Oc1ccc(OC)cc1)(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C

InChI:

InChI=1/C22H30O4S/c1-14(2)17-12-20(15(3)4)22(21(13-17)16(5)6)27(23,24)26-19-10-8-18(25-7)9-11-19/h8-16H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.163 kcal/mol

Physical Properties
Molecular Weight: 390.544 g/mol	logS: -7.41877	SlogP: 5.8331	Reactive groups: 0

Topological Properties
Globularity: 0.33683	Sterimol/B1: 4.11574	Sterimol/B2: 5.07856	Sterimol/B3: 6.2575
Sterimol/B4: 6.57183	Sterimol/L: 15.1106

Surface and Volume Properties
Accessible surface: 640.088	Positive charged surface: 427.76	Negative charged surface: 212.328	Volume: 385.25
Hydrophobic surface: 478.437	Hydrophilic surface: 161.651

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.