MMsINC Database Search


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MMsINC code: MMs00051048

Type: Neutral
Formula: C₁₀H₉NO₂S

SMILES:

S(CC#N)c1ccccc1C(OC)=O

InChI:

InChI=1/C10H9NO2S/c1-13-10(12)8-4-2-3-5-9(8)14-7-6-11/h2-5H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5277 kcal/mol

Physical Properties
Molecular Weight: 207.253 g/mol	logS: -3.16538	SlogP: 2.08888	Reactive groups: 0

Topological Properties
Globularity: 0.0189222	Sterimol/B1: 2.3769	Sterimol/B2: 2.37702	Sterimol/B3: 4.1619
Sterimol/B4: 6.73786	Sterimol/L: 12.5673

Surface and Volume Properties
Accessible surface: 407.246	Positive charged surface: 247.037	Negative charged surface: 160.209	Volume: 192.875
Hydrophobic surface: 263.214	Hydrophilic surface: 144.032

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.