MMsINC Database Search


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MMsINC code: MMs00793637

Type: Ionized
Formula: C₁₇H₁₂NO₂S-

SMILES:

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

InChI:

InChI=1/C17H13NO2S/c1-21-16-8-2-12(3-9-16)10-15(11-18)13-4-6-14(7-5-13)17(19)20/h2-10H,1H3,(H,19,20)/p-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6931 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -5.27037	SlogP: 2.83618	Reactive groups: 0

Topological Properties
Globularity: 0.123499	Sterimol/B1: 3.121	Sterimol/B2: 3.96334	Sterimol/B3: 4.25925
Sterimol/B4: 7.95392	Sterimol/L: 13.6192

Surface and Volume Properties
Accessible surface: 532.518	Positive charged surface: 246.267	Negative charged surface: 286.251	Volume: 283.75
Hydrophobic surface: 328.491	Hydrophilic surface: 204.027

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:

MMs00793636
CHEMBRIDGE-ZINC04821453