MMsINC Database Search


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MMsINC code: MMs01712494

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

S(CC(OCC(=O)Nc1ccccc1C(=O)NC1CC1)=O)c1ccccc1

InChI:

InChI=1/C20H20N2O4S/c23-18(12-26-19(24)13-27-15-6-2-1-3-7-15)22-17-9-5-4-8-16(17)20(25)21-14-10-11-14/h1-9,14H,10-13H2,(H,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.303 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -5.50939	SlogP: 2.8528	Reactive groups: 1

Topological Properties
Globularity: 0.0145921	Sterimol/B1: 2.60269	Sterimol/B2: 3.89042	Sterimol/B3: 5.05357
Sterimol/B4: 6.09364	Sterimol/L: 21.4848

Surface and Volume Properties
Accessible surface: 694.515	Positive charged surface: 398.049	Negative charged surface: 296.466	Volume: 357.125
Hydrophobic surface: 502.393	Hydrophilic surface: 192.122

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.