MMsINC Database Search


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MMsINC code: MMs00976846

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)N(CCC)CCC)c1ccc(OC)cc1

InChI:

InChI=1/C21H28N2O4S/c1-4-14-23(15-5-2)21(24)18-8-6-17(7-9-18)16-22-28(25,26)20-12-10-19(27-3)11-13-20/h6-13,22H,4-5,14-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5912 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -4.13924	SlogP: 3.7023	Reactive groups: 0

Topological Properties
Globularity: 0.0463152	Sterimol/B1: 2.12684	Sterimol/B2: 3.75827	Sterimol/B3: 3.91711
Sterimol/B4: 7.65959	Sterimol/L: 21.0286

Surface and Volume Properties
Accessible surface: 701.289	Positive charged surface: 448.838	Negative charged surface: 252.451	Volume: 386.625
Hydrophobic surface: 533.826	Hydrophilic surface: 167.463

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.