MMsINC Database Search


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MMsINC code: MMs02165695

Type: Neutral
Formula: C₁₄H₉NOS

SMILES:

s1cccc1\C=C(/C(=O)c1ccccc1)\C#N

InChI:

InChI=1/C14H9NOS/c15-10-12(9-13-7-4-8-17-13)14(16)11-5-2-1-3-6-11/h1-9H/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7095 kcal/mol

Physical Properties
Molecular Weight: 239.298 g/mol	logS: -4.15714	SlogP: 3.53798	Reactive groups: 1

Topological Properties
Globularity: 0.0149054	Sterimol/B1: 2.5745	Sterimol/B2: 2.61776	Sterimol/B3: 3.22416
Sterimol/B4: 4.92243	Sterimol/L: 14.6406

Surface and Volume Properties
Accessible surface: 438.44	Positive charged surface: 195.817	Negative charged surface: 242.623	Volume: 224.5
Hydrophobic surface: 361.162	Hydrophilic surface: 77.278

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.