MMsINC Database Search


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MMsINC code: MMs00549421

Type: Neutral
Formula: C₁₀H₇NOS

SMILES:

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

InChI:

InChI=1/C10H7NOS/c11-8-13-10(12)7-6-9-4-2-1-3-5-9/h1-7H/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0086 kcal/mol

Physical Properties
Molecular Weight: 189.238 g/mol	logS: -3.67678	SlogP: 2.44068	Reactive groups: 0

Topological Properties
Globularity: 6.69988e-08	Sterimol/B1: 2.18342	Sterimol/B2: 2.18658	Sterimol/B3: 3.52429
Sterimol/B4: 4.18532	Sterimol/L: 14.6234

Surface and Volume Properties
Accessible surface: 400.411	Positive charged surface: 163.636	Negative charged surface: 236.775	Volume: 180.875
Hydrophobic surface: 282.669	Hydrophilic surface: 117.742

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.