MMsINC Database Search


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MMsINC code: MMs01201882

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

S(=O)(=O)(CC)c1cc2nc(oc2cc1)-c1ccc(NC(=O)C2CCC2)cc1

InChI:

InChI=1/C20H20N2O4S/c1-2-27(24,25)16-10-11-18-17(12-16)22-20(26-18)14-6-8-15(9-7-14)21-19(23)13-4-3-5-13/h6-13H,2-5H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.086 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -6.19462	SlogP: 4.027	Reactive groups: 0

Topological Properties
Globularity: 0.0219823	Sterimol/B1: 2.51006	Sterimol/B2: 2.51095	Sterimol/B3: 4.1152
Sterimol/B4: 6.34529	Sterimol/L: 21.1697

Surface and Volume Properties
Accessible surface: 647.581	Positive charged surface: 261.081	Negative charged surface: 220.777	Volume: 349
Hydrophobic surface: 495.621	Hydrophilic surface: 151.96

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.