MMsINC Database Search


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MMsINC code: MMs02739815

Type: Ionized
Formula: C₁₆H₁₇N₂O₃S-

SMILES:

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

InChI:

InChI=1/C16H18N2O3S/c1-12(13-5-3-2-4-6-13)11-16(19)18-14-7-9-15(10-8-14)22(17,20)21/h2-10,12H,11H2,1H3,(H3,17,18,19,20,21)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3534 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -4.06448	SlogP: 2.7905	Reactive groups: 0

Topological Properties
Globularity: 0.0532361	Sterimol/B1: 2.19135	Sterimol/B2: 2.36978	Sterimol/B3: 5.34125
Sterimol/B4: 5.57889	Sterimol/L: 18.2355

Surface and Volume Properties
Accessible surface: 560.19	Positive charged surface: 282.885	Negative charged surface: 277.306	Volume: 294.75
Hydrophobic surface: 401.74	Hydrophilic surface: 158.45

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

search links for this molecule:

Parent related molecule:

MMs02739814
PUBCHEM-ZINC00859873