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MMsINC code: MMs01537737

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.03 kcal/mol

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

Topological Properties
Globularity: 0.0629048	Sterimol/B1: 2.79597	Sterimol/B2: 3.7496	Sterimol/B3: 4.22372
Sterimol/B4: 5.05568	Sterimol/L: 18.7364

Surface and Volume Properties
Accessible surface: 578.79	Positive charged surface: 318.948	Negative charged surface: 259.841	Volume: 318.125
Hydrophobic surface: 361.216	Hydrophilic surface: 217.574

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

MMs01537738
ENAMINE-ZINC04271893