MMsINC Database Search


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MMsINC code: MMs02555720

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)NCc1occc1)c1cc(ccc1C)C

InChI:

InChI=1/C20H20N2O4S/c1-14-5-6-15(2)19(12-14)27(24,25)22-17-9-7-16(8-10-17)20(23)21-13-18-4-3-11-26-18/h3-12,22H,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4821 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -5.34671	SlogP: 3.89364	Reactive groups: 0

Topological Properties
Globularity: 0.10395	Sterimol/B1: 2.24611	Sterimol/B2: 3.86685	Sterimol/B3: 4.87622
Sterimol/B4: 8.49156	Sterimol/L: 16.9888

Surface and Volume Properties
Accessible surface: 642.468	Positive charged surface: 339.713	Negative charged surface: 302.755	Volume: 352.5
Hydrophobic surface: 507.159	Hydrophilic surface: 135.309

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.