MMsINC Database Search


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MMsINC code: MMs00165437

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S₂

SMILES:

S(C)c1cc(OC)c(cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCC(CC2)C)cc1

InChI:

InChI=1/C21H26N2O4S2/c1-15-10-12-23(13-11-15)29(25,26)18-7-4-16(5-8-18)22-21(24)19-9-6-17(28-3)14-20(19)27-2/h4-9,14-15H,10-13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6308 kcal/mol

Physical Properties
Molecular Weight: 434.581 g/mol	logS: -5.60958	SlogP: 4.09	Reactive groups: 0

Topological Properties
Globularity: 0.0352207	Sterimol/B1: 2.46314	Sterimol/B2: 5.0093	Sterimol/B3: 5.58802
Sterimol/B4: 5.72337	Sterimol/L: 21.8991

Surface and Volume Properties
Accessible surface: 704.847	Positive charged surface: 448.118	Negative charged surface: 256.729	Volume: 398.5
Hydrophobic surface: 554.59	Hydrophilic surface: 150.257

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.