MMsINC Database Search


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MMsINC code: MMs01244339

Type: Ionized
Formula: C₁₇H₁₂NO₄S-

SMILES:

S(=O)(=O)(\C(=C\c1ccc(cc1)C(=O)[O-])\C#N)c1ccc(cc1)C

InChI:

InChI=1/C17H13NO4S/c1-12-2-8-15(9-3-12)23(21,22)16(11-18)10-13-4-6-14(7-5-13)17(19)20/h2-10H,1H3,(H,19,20)/p-1/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5252 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.94598	SlogP: 1.6969	Reactive groups: 0

Topological Properties
Globularity: 0.089237	Sterimol/B1: 3.24384	Sterimol/B2: 3.59029	Sterimol/B3: 4.33795
Sterimol/B4: 5.34194	Sterimol/L: 16.701

Surface and Volume Properties
Accessible surface: 546.845	Positive charged surface: 254.435	Negative charged surface: 292.409	Volume: 291.625
Hydrophobic surface: 353.992	Hydrophilic surface: 192.853

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01244338
ENAMINE-ZINC01788477