MMsINC Database Search


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MMsINC code: MMs01297922

Type: Neutral
Formula: C₂₁H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C21H20N2O4S/c24-21(22-19-8-5-16-3-1-2-4-18(16)15-19)17-6-9-20(10-7-17)28(25,26)23-11-13-27-14-12-23/h1-10,15H,11-14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.557 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -5.43779	SlogP: 3.113	Reactive groups: 0

Topological Properties
Globularity: 0.0310881	Sterimol/B1: 3.18303	Sterimol/B2: 3.98686	Sterimol/B3: 4.14467
Sterimol/B4: 4.55333	Sterimol/L: 20.4208

Surface and Volume Properties
Accessible surface: 642.116	Positive charged surface: 376.027	Negative charged surface: 254.606	Volume: 358.25
Hydrophobic surface: 537.783	Hydrophilic surface: 104.333

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.