MMsINC Database Search


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MMsINC code: MMs02500271

Type: Neutral
Formula: C₁₄H₉NOS

SMILES:

s1cc(cc1)\C=C(\C(=O)c1ccccc1)/C#N

InChI:

InChI=1/C14H9NOS/c15-9-13(8-11-6-7-17-10-11)14(16)12-4-2-1-3-5-12/h1-8,10H/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0777 kcal/mol

Physical Properties
Molecular Weight: 239.298 g/mol	logS: -4.00422	SlogP: 3.53798	Reactive groups: 1

Topological Properties
Globularity: 0.119043	Sterimol/B1: 2.76614	Sterimol/B2: 4.30905	Sterimol/B3: 4.38583
Sterimol/B4: 6.39567	Sterimol/L: 12.2856

Surface and Volume Properties
Accessible surface: 435.214	Positive charged surface: 172.908	Negative charged surface: 262.306	Volume: 225
Hydrophobic surface: 341.966	Hydrophilic surface: 93.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.