MMsINC Database Search


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MMsINC code: MMs00513623

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCCc1c2cc(ccc2[nH]c1C)C)c1ccc(OCC)cc1

InChI:

InChI=1/C20H24N2O3S/c1-4-25-16-6-8-17(9-7-16)26(23,24)21-12-11-18-15(3)22-20-10-5-14(2)13-19(18)20/h5-10,13,21-22H,4,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5968 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.50703	SlogP: 3.70441	Reactive groups: 0

Topological Properties
Globularity: 0.153407	Sterimol/B1: 3.04924	Sterimol/B2: 3.75836	Sterimol/B3: 5.51498
Sterimol/B4: 8.69463	Sterimol/L: 15.172

Surface and Volume Properties
Accessible surface: 659.765	Positive charged surface: 397.35	Negative charged surface: 258.333	Volume: 356.75
Hydrophobic surface: 519.348	Hydrophilic surface: 140.417

Pharmacophoric Properties
Hydrogen bond donors: 2	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.