MMsINC Database Search


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MMsINC code: MMs03196833

Type: Neutral
Formula: C₂₃H₂₅NO₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)Cc1ccccc1)c1ccc(OC)c(C)c1C

InChI:

InChI=1/C23H25NO3S/c1-18-19(2)23(15-14-22(18)27-3)28(25,26)24(16-20-10-6-4-7-11-20)17-21-12-8-5-9-13-21/h4-15H,16-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8763 kcal/mol

Physical Properties
Molecular Weight: 395.523 g/mol	logS: -5.20556	SlogP: 5.23594	Reactive groups: 0

Topological Properties
Globularity: 0.150195	Sterimol/B1: 2.81017	Sterimol/B2: 3.52231	Sterimol/B3: 5.0358
Sterimol/B4: 8.99435	Sterimol/L: 16.1759

Surface and Volume Properties
Accessible surface: 622.451	Positive charged surface: 390.634	Negative charged surface: 231.817	Volume: 386.75
Hydrophobic surface: 571.909	Hydrophilic surface: 50.542

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.