MMsINC Database Search


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MMsINC code: MMs01657382

Type: Neutral
Formula: C₁₁H₇NO₂S

SMILES:

s1c2c(cc1C(OCC#N)=O)cccc2

InChI:

InChI=1/C11H7NO2S/c12-5-6-14-11(13)10-7-8-3-1-2-4-9(8)15-10/h1-4,7H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5162 kcal/mol

Physical Properties
Molecular Weight: 217.248 g/mol	logS: -3.79733	SlogP: 2.58168	Reactive groups: 0

Topological Properties
Globularity: 0.00596845	Sterimol/B1: 2.37421	Sterimol/B2: 2.3759	Sterimol/B3: 3.29044
Sterimol/B4: 4.61165	Sterimol/L: 14.426

Surface and Volume Properties
Accessible surface: 425.282	Positive charged surface: 200.724	Negative charged surface: 219.022	Volume: 194.375
Hydrophobic surface: 286.581	Hydrophilic surface: 138.701

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.