MMsINC Database Search


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MMsINC code: MMs00864541

Type: Ionized
Formula: C₁₄H₁₉N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)C1CCCCC1

InChI:

InChI=1/C14H20N2O3S/c15-20(18,19)13-8-6-11(7-9-13)10-16-14(17)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H3,15,16,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3612 kcal/mol

Physical Properties
Molecular Weight: 295.383 g/mol	logS: -3.63653	SlogP: 2.1211	Reactive groups: 0

Topological Properties
Globularity: 0.0688335	Sterimol/B1: 2.86808	Sterimol/B2: 3.24176	Sterimol/B3: 4.42677
Sterimol/B4: 5.64625	Sterimol/L: 16.7734

Surface and Volume Properties
Accessible surface: 533.739	Positive charged surface: 320.57	Negative charged surface: 213.169	Volume: 274.25
Hydrophobic surface: 383.71	Hydrophilic surface: 150.029

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00864540
CHEMDIV-ZINC01228634