MMsINC Database Search


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MMsINC code: MMs01370017

Type: Neutral
Formula: C₂₃H₂₅NO₂S

SMILES:

s1ccc(C)c1C(=O)Nc1ccc(Oc2ccc(cc2)C(CC)(C)C)cc1

InChI:

InChI=1/C23H25NO2S/c1-5-23(3,4)17-6-10-19(11-7-17)26-20-12-8-18(9-13-20)24-22(25)21-16(2)14-15-27-21/h6-15H,5H2,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.783 kcal/mol

Physical Properties
Molecular Weight: 379.524 g/mol	logS: -7.63952	SlogP: 6.78872	Reactive groups: 0

Topological Properties
Globularity: 0.0546146	Sterimol/B1: 3.24565	Sterimol/B2: 3.83817	Sterimol/B3: 4.03456
Sterimol/B4: 5.81052	Sterimol/L: 20.6962

Surface and Volume Properties
Accessible surface: 670.944	Positive charged surface: 380.499	Negative charged surface: 290.445	Volume: 378.75
Hydrophobic surface: 587.229	Hydrophilic surface: 83.715

Pharmacophoric Properties
Hydrogen bond donors: 1	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.