MMsINC Database Search


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MMsINC code: MMs00334582

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ncccc1)c1ccc(OCC)cc1

InChI:

InChI=1/C20H25N3O4S/c1-2-27-18-6-8-19(9-7-18)28(25,26)23-13-10-16(11-14-23)20(24)22-15-17-5-3-4-12-21-17/h3-9,12,16H,2,10-11,13-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.837 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -2.82014	SlogP: 2.4638	Reactive groups: 0

Topological Properties
Globularity: 0.0970289	Sterimol/B1: 2.20874	Sterimol/B2: 3.71238	Sterimol/B3: 4.74252
Sterimol/B4: 9.65047	Sterimol/L: 18.2765

Surface and Volume Properties
Accessible surface: 680.925	Positive charged surface: 453.772	Negative charged surface: 227.153	Volume: 375.75
Hydrophobic surface: 537.291	Hydrophilic surface: 143.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.