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MMsINC code: MMs01735343

Type: Neutral
Formula: C₁₅H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)NC1CCCCC1

InChI:

InChI=1/C15H23N3O3S/c16-22(20,21)14-8-6-12(7-9-14)10-11-17-15(19)18-13-4-2-1-3-5-13/h6-9,13H,1-5,10-11H2,(H2,16,20,21)(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.5337 kcal/mol

Physical Properties
Molecular Weight: 325.433 g/mol	logS: -3.13145	SlogP: 1.50837	Reactive groups: 1

Topological Properties
Globularity: 0.0350709	Sterimol/B1: 2.44008	Sterimol/B2: 3.62244	Sterimol/B3: 3.96825
Sterimol/B4: 5.33239	Sterimol/L: 19.9399

Surface and Volume Properties
Accessible surface: 590.551	Positive charged surface: 394.326	Negative charged surface: 196.225	Volume: 303.625
Hydrophobic surface: 393.973	Hydrophilic surface: 196.578

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

MMs01735344
IBS-ZINC00371431