MMsINC Database Search


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MMsINC code: MMs02627546

Type: Ionized
Formula: C₁₆H₁₇N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)C(CC)c2ccccc2)cc1

InChI:

InChI=1/C16H18N2O3S/c1-2-15(12-6-4-3-5-7-12)16(19)18-13-8-10-14(11-9-13)22(17,20)21/h3-11,15H,2H2,1H3,(H3,17,18,19,20,21)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7129 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -4.38433	SlogP: 2.7905	Reactive groups: 0

Topological Properties
Globularity: 0.0996629	Sterimol/B1: 2.48575	Sterimol/B2: 3.07053	Sterimol/B3: 4.58471
Sterimol/B4: 7.55206	Sterimol/L: 15.0285

Surface and Volume Properties
Accessible surface: 559.815	Positive charged surface: 285.261	Negative charged surface: 274.554	Volume: 294.625
Hydrophobic surface: 405.508	Hydrophilic surface: 154.307

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs02627545
PUBCHEM-ZINC00030796