MMsINC Database Search


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MMsINC code: MMs02413618

Type: Neutral
Formula: C₂₃H₂₄O₂S

SMILES:

S(=O)(CC(C(c1ccccc1)c1ccccc1)c1ccc(OC)cc1)C

InChI:

InChI=1/C23H24O2S/c1-25-21-15-13-18(14-16-21)22(17-26(2)24)23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,22-23H,17H2,1-2H3/t22-,26+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.415 kcal/mol

Physical Properties
Molecular Weight: 364.509 g/mol	logS: -5.07733	SlogP: 4.9894	Reactive groups: 0

Topological Properties
Globularity: 0.169356	Sterimol/B1: 3.25466	Sterimol/B2: 4.23451	Sterimol/B3: 4.71274
Sterimol/B4: 8.16788	Sterimol/L: 16.0749

Surface and Volume Properties
Accessible surface: 605.513	Positive charged surface: 400.199	Negative charged surface: 205.314	Volume: 366.625
Hydrophobic surface: 572.832	Hydrophilic surface: 32.681

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.