MMsINC Database Search


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MMsINC code: MMs01503289

Type: Neutral
Formula: C₂₁H₂₀N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(cc1)C(=O)Nc1ccc(cc1O)C

InChI:

InChI=1/C21H20N2O4S/c1-14-3-8-17(9-4-14)23-28(26,27)18-10-6-16(7-11-18)21(25)22-19-12-5-15(2)13-20(19)24/h3-13,23-24H,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7084 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -5.6026	SlogP: 4.06214	Reactive groups: 0

Topological Properties
Globularity: 0.0805238	Sterimol/B1: 2.03092	Sterimol/B2: 3.90804	Sterimol/B3: 4.05565
Sterimol/B4: 9.5687	Sterimol/L: 18.033

Surface and Volume Properties
Accessible surface: 661.294	Positive charged surface: 370.225	Negative charged surface: 291.069	Volume: 361
Hydrophobic surface: 501.565	Hydrophilic surface: 159.729

Pharmacophoric Properties
Hydrogen bond donors: 3	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.