MMsINC Database Search


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MMsINC code: MMs01465680

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)N1CCN(CC1)c1ccccc1OC

InChI:

InChI=1/C20H25N3O4S/c1-21(2)28(25,26)17-8-6-7-16(15-17)20(24)23-13-11-22(12-14-23)18-9-4-5-10-19(18)27-3/h4-10,15H,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.366 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -3.25955	SlogP: 1.9079	Reactive groups: 0

Topological Properties
Globularity: 0.0973172	Sterimol/B1: 3.00958	Sterimol/B2: 3.56267	Sterimol/B3: 4.89458
Sterimol/B4: 7.08292	Sterimol/L: 17.2933

Surface and Volume Properties
Accessible surface: 663.169	Positive charged surface: 475.612	Negative charged surface: 187.557	Volume: 375.625
Hydrophobic surface: 560.461	Hydrophilic surface: 102.708

Pharmacophoric Properties
Hydrogen bond donors: 0	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.