MMsINC Database Search


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MMsINC code: MMs01722291

Type: Ionized
Formula: C₂₁H₁₉N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C(=O)NC(C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H20N2O3S/c1-15(16-7-9-18(10-8-16)17-5-3-2-4-6-17)23-21(24)19-11-13-20(14-12-19)27(22,25)26/h2-15H,1H3,(H3,22,23,24,25,26)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5995 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -6.3035	SlogP: 3.9117	Reactive groups: 0

Topological Properties
Globularity: 0.062301	Sterimol/B1: 2.16692	Sterimol/B2: 2.43657	Sterimol/B3: 4.93767
Sterimol/B4: 8.74158	Sterimol/L: 19.791

Surface and Volume Properties
Accessible surface: 659.001	Positive charged surface: 320.847	Negative charged surface: 334.568	Volume: 356.125
Hydrophobic surface: 500.839	Hydrophilic surface: 158.162

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:

MMs01722290
ENAMINE-ZINC07063786