MMsINC Database Search


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MMsINC code: MMs01761662

Type: Neutral
Formula: C₂₁H₁₆N₂O₄S

SMILES:

s1cccc1C(=O)C1C(N(C(=O)C1=O)c1ncccc1)c1ccccc1OC

InChI:

InChI=1/C21H16N2O4S/c1-27-14-8-3-2-7-13(14)18-17(19(24)15-9-6-12-28-15)20(25)21(26)23(18)16-10-4-5-11-22-16/h2-12,17-18H,1H3/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8579 kcal/mol

Physical Properties
Molecular Weight: 392.435 g/mol	logS: -4.49497	SlogP: 3.4033	Reactive groups: 0

Topological Properties
Globularity: 0.149319	Sterimol/B1: 2.2576	Sterimol/B2: 2.70421	Sterimol/B3: 5.61756
Sterimol/B4: 8.23699	Sterimol/L: 15.8758

Surface and Volume Properties
Accessible surface: 604.657	Positive charged surface: 332.182	Negative charged surface: 272.474	Volume: 348.5
Hydrophobic surface: 495.213	Hydrophilic surface: 109.444

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.