MMsINC Database Search


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MMsINC code: MMs01382488

Type: Neutral
Formula: C₁₄H₁₁NOS

SMILES:

s1cccc1C(=O)CCc1ccc(cc1)C#N

InChI:

InChI=1/C14H11NOS/c15-10-12-5-3-11(4-6-12)7-8-13(16)14-2-1-9-17-14/h1-6,9H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2735 kcal/mol

Physical Properties
Molecular Weight: 241.314 g/mol	logS: -3.55868	SlogP: 3.43525	Reactive groups: 0

Topological Properties
Globularity: 0.0728046	Sterimol/B1: 3.6279	Sterimol/B2: 3.62889	Sterimol/B3: 3.63033
Sterimol/B4: 4.30477	Sterimol/L: 16.5103

Surface and Volume Properties
Accessible surface: 473.055	Positive charged surface: 221.397	Negative charged surface: 251.658	Volume: 232.75
Hydrophobic surface: 361.628	Hydrophilic surface: 111.427

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.