MMsINC Database Search


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MMsINC code: MMs01345550

Type: Ionized
Formula: C₁₇H₁₃N₃O₄S-2

SMILES:

S(=O)([O-])(=[NH])c1ccc(-n2nc(cc2C(=O)[O-])-c2ccc(cc2)C)cc1

InChI:

InChI=1/C17H15N3O4S/c1-11-2-4-12(5-3-11)15-10-16(17(21)22)20(19-15)13-6-8-14(9-7-13)25(18,23)24/h2-10H,1H3,(H3,18,21,22,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3369 kcal/mol

Physical Properties
Molecular Weight: 355.374 g/mol	logS: -5.04166	SlogP: 1.18282	Reactive groups: 0

Topological Properties
Globularity: 0.0159229	Sterimol/B1: 2.82723	Sterimol/B2: 3.12085	Sterimol/B3: 3.32798
Sterimol/B4: 7.99661	Sterimol/L: 17.8177

Surface and Volume Properties
Accessible surface: 575.994	Positive charged surface: 232.616	Negative charged surface: 343.379	Volume: 306.75
Hydrophobic surface: 371.412	Hydrophilic surface: 204.582

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 5	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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Parent related molecule:

MMs01345549
ENAMINE-ZINC03276729