MMsINC Database Search


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MMsINC code: MMs00271508

Type: Neutral
Formula: C₁₃H₁₇N₃O₄S

SMILES:

S(=O)(=O)(N)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,(H,15,17)(H2,14,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3698 kcal/mol

Physical Properties
Molecular Weight: 311.362 g/mol	logS: -2.63431	SlogP: 0.285	Reactive groups: 0

Topological Properties
Globularity: 0.0456171	Sterimol/B1: 2.68612	Sterimol/B2: 2.75432	Sterimol/B3: 4.04778
Sterimol/B4: 5.58197	Sterimol/L: 16.9266

Surface and Volume Properties
Accessible surface: 526.56	Positive charged surface: 332.541	Negative charged surface: 194.019	Volume: 268.5
Hydrophobic surface: 329.442	Hydrophilic surface: 197.118

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00271509
ASINEX-ZINC02445722