MMsINC Database Search


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MMsINC code: MMs00271509

Type: Ionized
Formula: C₁₃H₁₆N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)C(=O)N2CCCCC2)cc1

InChI:

InChI=1/C13H17N3O4S/c14-21(19,20)11-6-4-10(5-7-11)15-12(17)13(18)16-8-2-1-3-9-16/h4-7H,1-3,8-9H2,(H3,14,15,17,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.71 kcal/mol

Physical Properties
Molecular Weight: 310.354 g/mol	logS: -2.6587	SlogP: 0.6092	Reactive groups: 0

Topological Properties
Globularity: 0.0869396	Sterimol/B1: 2.48182	Sterimol/B2: 3.87207	Sterimol/B3: 4.85272
Sterimol/B4: 5.18127	Sterimol/L: 16.3623

Surface and Volume Properties
Accessible surface: 529.452	Positive charged surface: 292.626	Negative charged surface: 236.826	Volume: 269.625
Hydrophobic surface: 348.547	Hydrophilic surface: 180.905

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs00271508
ASINEX-ZINC02445722