MMsINC Database Search


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MMsINC code: MMs01356997

Type: Neutral
Formula: C₂₂H₂₀O₃S

SMILES:

s1ccc(C)c1C(OC(C(=O)c1ccc(cc1)C)c1ccc(cc1)C)=O

InChI:

InChI=1/C22H20O3S/c1-14-4-8-17(9-5-14)19(23)20(18-10-6-15(2)7-11-18)25-22(24)21-16(3)12-13-26-21/h4-13,20H,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8445 kcal/mol

Physical Properties
Molecular Weight: 364.465 g/mol	logS: -6.54874	SlogP: 5.54986	Reactive groups: 0

Topological Properties
Globularity: 0.136328	Sterimol/B1: 1.97483	Sterimol/B2: 3.93924	Sterimol/B3: 4.20474
Sterimol/B4: 9.47899	Sterimol/L: 16.7899

Surface and Volume Properties
Accessible surface: 644.205	Positive charged surface: 337.68	Negative charged surface: 306.525	Volume: 355.625
Hydrophobic surface: 593.323	Hydrophilic surface: 50.882

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.