MMsINC Database Search


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MMsINC code: MMs01042630

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C21H21N3O4S/c1-23-14-18(29(26,27)24-12-11-15-5-3-4-6-19(15)24)13-20(23)21(25)22-16-7-9-17(28-2)10-8-16/h3-10,13-14H,11-12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.606 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -3.81669	SlogP: 3.39657	Reactive groups: 0

Topological Properties
Globularity: 0.064175	Sterimol/B1: 2.07461	Sterimol/B2: 4.32732	Sterimol/B3: 4.43336
Sterimol/B4: 8.08874	Sterimol/L: 20.1984

Surface and Volume Properties
Accessible surface: 670.994	Positive charged surface: 429.479	Negative charged surface: 241.516	Volume: 374.875
Hydrophobic surface: 553.989	Hydrophilic surface: 117.005

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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Ions/Tautomers related molecules: no related molecules available.