MMsINC Database Search


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MMsINC code: MMs00098578

Type: Neutral
Formula: C₁₄H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N(CC)c1nc(cc(OC)n1)C)c1ccccc1

InChI:

InChI=1/C14H17N3O3S/c1-4-17(14-15-11(2)10-13(16-14)20-3)21(18,19)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3536 kcal/mol

Physical Properties
Molecular Weight: 307.374 g/mol	logS: -3.62914	SlogP: 2.00882	Reactive groups: 0

Topological Properties
Globularity: 0.180129	Sterimol/B1: 2.57293	Sterimol/B2: 3.52463	Sterimol/B3: 4.76392
Sterimol/B4: 9.10701	Sterimol/L: 13.0932

Surface and Volume Properties
Accessible surface: 503.783	Positive charged surface: 315.812	Negative charged surface: 187.97	Volume: 280.875
Hydrophobic surface: 409.394	Hydrophilic surface: 94.389

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.