MMsINC Database Search


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MMsINC code: MMs00830161

Type: Ionized
Formula: C₁₄H₈NO₂S-

SMILES:

S(c1ccccc1C#N)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H9NO2S/c15-9-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)14(16)17/h1-8H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3614 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -4.81092	SlogP: 2.07298	Reactive groups: 0

Topological Properties
Globularity: 0.168151	Sterimol/B1: 4.103	Sterimol/B2: 4.38993	Sterimol/B3: 4.4123
Sterimol/B4: 4.99851	Sterimol/L: 12.4517

Surface and Volume Properties
Accessible surface: 447.996	Positive charged surface: 192.883	Negative charged surface: 255.113	Volume: 233
Hydrophobic surface: 289.852	Hydrophilic surface: 158.144

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00830160
CHEMDIV-ZINC00056760