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MMsINC code: MMs00279460

Type: Neutral
Formula: C₁₆H₁₆N₂O₄S

SMILES:

S1C2N(C(=O)C2NC(=O)Cc2ccccc2)C(C(O)=O)=C(C1)C

InChI:

InChI=1/C16H16N2O4S/c1-9-8-23-15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-10-5-3-2-4-6-10/h2-6,12,15H,7-8H2,1H3,(H,17,19)(H,21,22)/t12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.07 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -3.41351	SlogP: 0.98757	Reactive groups: 0

Topological Properties
Globularity: 0.0342022	Sterimol/B1: 2.63047	Sterimol/B2: 3.8147	Sterimol/B3: 4.0426
Sterimol/B4: 4.90985	Sterimol/L: 17.2318

Surface and Volume Properties
Accessible surface: 560.035	Positive charged surface: 312.913	Negative charged surface: 221.102	Volume: 293.625
Hydrophobic surface: 349.015	Hydrophilic surface: 211.02

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00279461
ASINEX-ZINC02856906