MMsINC Database Search


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MMsINC code: MMs02358212

Type: Neutral
Formula: C₈H₉NO₂S

SMILES:

S(=O)(=O)(C=C)c1ccc(N)cc1

InChI:

InChI=1/C8H9NO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h2-6H,1,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8923 kcal/mol

Physical Properties
Molecular Weight: 183.231 g/mol	logS: -1.50943	SlogP: 1.186	Reactive groups: 0

Topological Properties
Globularity: 0.0905206	Sterimol/B1: 2.40736	Sterimol/B2: 3.14243	Sterimol/B3: 4.27833
Sterimol/B4: 4.36887	Sterimol/L: 11.523

Surface and Volume Properties
Accessible surface: 362.615	Positive charged surface: 182.649	Negative charged surface: 179.966	Volume: 162.625
Hydrophobic surface: 205.085	Hydrophilic surface: 157.53

Pharmacophoric Properties
Hydrogen bond donors: 1	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.