MMsINC Database Search


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MMsINC code: MMs02258303

Type: Neutral
Formula: C₁₀H₉NS

SMILES:

S(C\C=C\c1ccccc1)C#N

InChI:

InChI=1/C10H9NS/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-7H,8H2/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5818 kcal/mol

Physical Properties
Molecular Weight: 175.255 g/mol	logS: -3.28947	SlogP: 2.91408	Reactive groups: 0

Topological Properties
Globularity: 0.0205583	Sterimol/B1: 2.89907	Sterimol/B2: 3.1274	Sterimol/B3: 3.53412
Sterimol/B4: 4.14824	Sterimol/L: 14.5868

Surface and Volume Properties
Accessible surface: 401.401	Positive charged surface: 193.004	Negative charged surface: 208.397	Volume: 179.25
Hydrophobic surface: 257.743	Hydrophilic surface: 143.658

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.