MMsINC Database Search


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MMsINC code: MMs03664492

Type: Neutral
Formula: C₂₃H₂₅NO₂S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C)c1cc(C)c(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C23H25NO2S/c1-17-5-10-21(11-6-17)16-24(22-12-9-19(3)20(4)15-22)27(25,26)23-13-7-18(2)8-14-23/h5-15H,16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.206 kcal/mol

Physical Properties
Molecular Weight: 379.524 g/mol	logS: -6.78588	SlogP: 5.58218	Reactive groups: 0

Topological Properties
Globularity: 0.289562	Sterimol/B1: 2.37426	Sterimol/B2: 2.48885	Sterimol/B3: 7.74697
Sterimol/B4: 8.90788	Sterimol/L: 13.8016

Surface and Volume Properties
Accessible surface: 612.918	Positive charged surface: 344.729	Negative charged surface: 268.189	Volume: 377.625
Hydrophobic surface: 549.285	Hydrophilic surface: 63.633

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.