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ASINEX-ZINC02858578

MMsINC code: MMs00279501

Type: Ionized
Formula: C₁₇H₁₅N₂O₄S-

SMILES:

S1C2N(C(=O)C2NC(=O)Cc2ccccc2)C(C(=O)[O-])=C(C1)C=C

InChI:

InChI=1/C17H16N2O4S/c1-2-11-9-24-16-13(15(21)19(16)14(11)17(22)23)18-12(20)8-10-6-4-3-5-7-10/h2-7,13,16H,1,8-9H2,(H,18,20)(H,22,23)/p-1/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.744 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -4.47628	SlogP: -0.18103	Reactive groups: 0

Topological Properties
Globularity: 0.0458398	Sterimol/B1: 2.99444	Sterimol/B2: 3.39541	Sterimol/B3: 3.74566
Sterimol/B4: 5.62732	Sterimol/L: 17.8569

Surface and Volume Properties
Accessible surface: 576.352	Positive charged surface: 249.356	Negative charged surface: 298.453	Volume: 307.75
Hydrophobic surface: 343.925	Hydrophilic surface: 232.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00279500
ASINEX-ZINC02858578