MMsINC Database Search


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MMsINC code: MMs02000591

Type: Neutral
Formula: C₂₅H₂₁NO₄S

SMILES:

S(=O)(=O)(c1c2cc(ccc2ncc1C(=O)c1ccccc1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C25H21NO4S/c1-3-30-19-10-12-20(13-11-19)31(28,29)25-21-15-17(2)9-14-23(21)26-16-22(25)24(27)18-7-5-4-6-8-18/h4-16H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.878 kcal/mol

Physical Properties
Molecular Weight: 431.512 g/mol	logS: -6.86229	SlogP: 5.00572	Reactive groups: 0

Topological Properties
Globularity: 0.117164	Sterimol/B1: 3.38469	Sterimol/B2: 4.25387	Sterimol/B3: 4.26267
Sterimol/B4: 9.28213	Sterimol/L: 17.4535

Surface and Volume Properties
Accessible surface: 667.447	Positive charged surface: 378.822	Negative charged surface: 285.863	Volume: 396.5
Hydrophobic surface: 560.916	Hydrophilic surface: 106.531

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.