MMsINC Database Search


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MMsINC code: MMs01505726

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCCc1ccc(cc1)C(C)C

InChI:

InChI=1/C20H26N2O3S/c1-15(2)17-7-5-16(6-8-17)13-14-21-20(23)18-9-11-19(12-10-18)26(24,25)22(3)4/h5-12,15H,13-14H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9564 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.7783	SlogP: 3.03277	Reactive groups: 0

Topological Properties
Globularity: 0.0374709	Sterimol/B1: 2.72881	Sterimol/B2: 3.1985	Sterimol/B3: 4.4035
Sterimol/B4: 5.49204	Sterimol/L: 21.2459

Surface and Volume Properties
Accessible surface: 680.002	Positive charged surface: 443.708	Negative charged surface: 236.294	Volume: 367
Hydrophobic surface: 540.355	Hydrophilic surface: 139.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.