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MMsINC code: MMs00234456

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

SMILES:

S1C(Nc2ccccc2C(O)=O)C(=O)N(c2ccc(cc2)C)C1=O

InChI:

InChI=1/C17H14N2O4S/c1-10-6-8-11(9-7-10)19-15(20)14(24-17(19)23)18-13-5-3-2-4-12(13)16(21)22/h2-9,14,18H,1H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4178 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -4.97982	SlogP: 3.33122	Reactive groups: 0

Topological Properties
Globularity: 0.0581059	Sterimol/B1: 2.49266	Sterimol/B2: 4.84053	Sterimol/B3: 4.88662
Sterimol/B4: 5.63292	Sterimol/L: 17.1722

Surface and Volume Properties
Accessible surface: 562.828	Positive charged surface: 279.443	Negative charged surface: 283.385	Volume: 301.75
Hydrophobic surface: 358.044	Hydrophilic surface: 204.784

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

MMs00234457
ASINEX-ZINC01318012