MMsINC Database Search


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MMsINC code: MMs01994398

Type: Neutral
Formula: C₂₅H₂₁NO₄S

SMILES:

S(=O)(=O)(c1c2cc(ccc2ncc1C(=O)c1ccc(OC)cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C25H21NO4S/c1-16-4-11-20(12-5-16)31(28,29)25-21-14-17(2)6-13-23(21)26-15-22(25)24(27)18-7-9-19(30-3)10-8-18/h4-15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.446 kcal/mol

Physical Properties
Molecular Weight: 431.512 g/mol	logS: -7.009	SlogP: 4.92404	Reactive groups: 0

Topological Properties
Globularity: 0.161888	Sterimol/B1: 2.21161	Sterimol/B2: 3.91922	Sterimol/B3: 5.31313
Sterimol/B4: 10.2434	Sterimol/L: 16.6219

Surface and Volume Properties
Accessible surface: 664.579	Positive charged surface: 391.68	Negative charged surface: 268.53	Volume: 395.75
Hydrophobic surface: 578.458	Hydrophilic surface: 86.121

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.