MMsINC Database Search


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MMsINC code: MMs02524345

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)Nc1ccccc1C(OC)=O)C

InChI:

InChI=1/C18H20N2O5S/c1-25-18(22)15-10-6-7-11-16(15)19-17(21)13-20(26(2,23)24)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1522 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -3.62064	SlogP: 2.1399	Reactive groups: 0

Topological Properties
Globularity: 0.0462104	Sterimol/B1: 2.02924	Sterimol/B2: 3.32867	Sterimol/B3: 3.94848
Sterimol/B4: 9.85966	Sterimol/L: 15.9455

Surface and Volume Properties
Accessible surface: 615.949	Positive charged surface: 371.648	Negative charged surface: 244.301	Volume: 341.625
Hydrophobic surface: 500.123	Hydrophilic surface: 115.826

Pharmacophoric Properties
Hydrogen bond donors: 1	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.