MMsINC Database Search


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MMsINC code: MMs01513345

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C20H20N2O4S/c1-15-4-6-16(7-5-15)13-21-20(23)17-8-10-19(11-9-17)27(24,25)22-14-18-3-2-12-26-18/h2-12,22H,13-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5339 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -5.13028	SlogP: 3.52932	Reactive groups: 0

Topological Properties
Globularity: 0.0637278	Sterimol/B1: 2.47328	Sterimol/B2: 3.82774	Sterimol/B3: 4.68035
Sterimol/B4: 7.76617	Sterimol/L: 19.5213

Surface and Volume Properties
Accessible surface: 676.086	Positive charged surface: 346.215	Negative charged surface: 329.872	Volume: 352.375
Hydrophobic surface: 527.623	Hydrophilic surface: 148.463

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.