MMsINC Database Search


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MMsINC code: MMs02160911

Type: Neutral
Formula: C₂₄H₂₂O₂S

SMILES:

s1c(ccc1COC(=O)c1ccc(cc1)C(C)(C)C)C#Cc1ccccc1

InChI:

InChI=1/C24H22O2S/c1-24(2,3)20-12-10-19(11-13-20)23(25)26-17-22-16-15-21(27-22)14-9-18-7-5-4-6-8-18/h4-8,10-13,15-16H,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1426 kcal/mol

Physical Properties
Molecular Weight: 374.504 g/mol	logS: -8.18338	SlogP: 6.06881	Reactive groups: 0

Topological Properties
Globularity: 0.0360426	Sterimol/B1: 2.64672	Sterimol/B2: 4.0949	Sterimol/B3: 4.94201
Sterimol/B4: 6.10955	Sterimol/L: 21.9104

Surface and Volume Properties
Accessible surface: 717.916	Positive charged surface: 384.126	Negative charged surface: 333.79	Volume: 380.125
Hydrophobic surface: 620.968	Hydrophilic surface: 96.948

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.