MMsINC Database Search


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MMsINC code: MMs02754583

Type: Neutral
Formula: C₁₃H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C13H19N3O3S/c14-20(18,19)12-8-6-11(7-9-12)16-13(17)15-10-4-2-1-3-5-10/h6-10H,1-5H2,(H2,14,18,19)(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.4825 kcal/mol

Physical Properties
Molecular Weight: 297.379 g/mol	logS: -3.12594	SlogP: 1.7882	Reactive groups: 0

Topological Properties
Globularity: 0.0559175	Sterimol/B1: 3.22831	Sterimol/B2: 3.59271	Sterimol/B3: 4.2331
Sterimol/B4: 4.54224	Sterimol/L: 17.1905

Surface and Volume Properties
Accessible surface: 528.003	Positive charged surface: 341.976	Negative charged surface: 186.027	Volume: 264.875
Hydrophobic surface: 339.423	Hydrophilic surface: 188.58

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02754584
PUBCHEM-ZINC01003765