MMsINC Database Search


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MMsINC code: MMs01054123

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)C)c1cc(ccc1CC)-c1onc(c1)C

InChI:

InChI=1/C20H20N2O4S/c1-4-15-5-6-17(19-11-13(2)21-26-19)12-20(15)27(24,25)22-18-9-7-16(8-10-18)14(3)23/h5-12,22H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0148 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -5.3896	SlogP: 4.21579	Reactive groups: 0

Topological Properties
Globularity: 0.116522	Sterimol/B1: 2.18635	Sterimol/B2: 3.3728	Sterimol/B3: 4.99282
Sterimol/B4: 12.1087	Sterimol/L: 15.2696

Surface and Volume Properties
Accessible surface: 621.609	Positive charged surface: 329.475	Negative charged surface: 292.133	Volume: 349.875
Hydrophobic surface: 465.772	Hydrophilic surface: 155.837

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.