MMsINC Database Search


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MMsINC code: MMs01294913

Type: Tautomer
Formula: C₂₅H₂₇N₃O₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C25H27N3O3S/c29-25(28-16-14-27(15-17-28)20-22-10-5-2-6-11-22)23-12-7-13-24(18-23)32(30,31)26-19-21-8-3-1-4-9-21/h1-13,18,26H,14-17,19-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5725 kcal/mol

Physical Properties
Molecular Weight: 449.575 g/mol	logS: -4.84553	SlogP: 3.6559	Reactive groups: 0

Topological Properties
Globularity: 0.145528	Sterimol/B1: 2.46964	Sterimol/B2: 4.13951	Sterimol/B3: 5.52258
Sterimol/B4: 9.59824	Sterimol/L: 17.7341

Surface and Volume Properties
Accessible surface: 749.802	Positive charged surface: 443.638	Negative charged surface: 306.164	Volume: 425.375
Hydrophobic surface: 626.558	Hydrophilic surface: 123.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01294912
ENAMINE-ZINC03173165