MMsINC Database Search


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MMsINC code: MMs01570163

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)=94.1225 kcal/mol

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

Topological Properties
Globularity: 0.0275622	Sterimol/B1: 2.59394	Sterimol/B2: 2.7007	Sterimol/B3: 3.21839
Sterimol/B4: 5.00903	Sterimol/L: 14.4726

Surface and Volume Properties
Accessible surface: 442.759	Positive charged surface: 174.862	Negative charged surface: 267.896	Volume: 224.125
Hydrophobic surface: 366.528	Hydrophilic surface: 76.231

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.