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MMsINC code: MMs01537739

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

S1C(Nc2ccc(cc2)C)C(=O)N(Cc2ccc(cc2)C(O)=O)C1=O

InChI:

InChI=1/C18H16N2O4S/c1-11-2-8-14(9-3-11)19-15-16(21)20(18(24)25-15)10-12-4-6-13(7-5-12)17(22)23/h2-9,15,19H,10H2,1H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4294 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -4.92386	SlogP: 3.59322	Reactive groups: 0

Topological Properties
Globularity: 0.0489394	Sterimol/B1: 3.60725	Sterimol/B2: 3.81528	Sterimol/B3: 4.40949
Sterimol/B4: 6.19112	Sterimol/L: 17.0893

Surface and Volume Properties
Accessible surface: 592.583	Positive charged surface: 306.917	Negative charged surface: 285.666	Volume: 319.75
Hydrophobic surface: 366.798	Hydrophilic surface: 225.785

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

MMs01537740
ENAMINE-ZINC04271895