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MMsINC code: MMs00916569

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S₂

SMILES:

s1c2cc(NC(=O)c3ccccc3C(O)=O)ccc2nc1SC(C)C

InChI:

InChI=1/C18H16N2O3S2/c1-10(2)24-18-20-14-8-7-11(9-15(14)25-18)19-16(21)12-5-3-4-6-13(12)17(22)23/h3-10H,1-2H3,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9627 kcal/mol

Physical Properties
Molecular Weight: 372.469 g/mol	logS: -6.28694	SlogP: 4.7473	Reactive groups: 0

Topological Properties
Globularity: 0.0359066	Sterimol/B1: 3.06685	Sterimol/B2: 3.49844	Sterimol/B3: 4.63759
Sterimol/B4: 6.36042	Sterimol/L: 19.3788

Surface and Volume Properties
Accessible surface: 610.145	Positive charged surface: 332.513	Negative charged surface: 277.632	Volume: 327.375
Hydrophobic surface: 408.989	Hydrophilic surface: 201.156

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

MMs00916570
CHEMDIV-ZINC03670745