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MMsINC code: MMs01251436

Type: Neutral
Formula: C₂₁H₁₈N₂O₄S

SMILES:

S1(=O)(=O)N(Cc2ccccc2)C(Nc2c1cccc2)c1ccccc1C(O)=O

InChI:

InChI=1/C21H18N2O4S/c24-21(25)17-11-5-4-10-16(17)20-22-18-12-6-7-13-19(18)28(26,27)23(20)14-15-8-2-1-3-9-15/h1-13,20,22H,14H2,(H,24,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6131 kcal/mol

Physical Properties
Molecular Weight: 394.451 g/mol	logS: -4.62967	SlogP: 4.0619	Reactive groups: 0

Topological Properties
Globularity: 0.209415	Sterimol/B1: 4.0222	Sterimol/B2: 4.14038	Sterimol/B3: 5.11732
Sterimol/B4: 5.4295	Sterimol/L: 14.8255

Surface and Volume Properties
Accessible surface: 556.918	Positive charged surface: 311.034	Negative charged surface: 245.884	Volume: 349.625
Hydrophobic surface: 434.023	Hydrophilic surface: 122.895

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01251437
ENAMINE-ZINC02502569