MMsINC Database Search


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MMsINC code: MMs02521124

Type: Neutral
Formula: C₁₀H₁₀N₂O₂S

SMILES:

S(=O)(=O)(Nc1c2ncccc2ccc1)C

InChI:

InChI=1/C10H10N2O2S/c1-15(13,14)12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1407 kcal/mol

Physical Properties
Molecular Weight: 222.268 g/mol	logS: -1.8114	SlogP: 1.6063	Reactive groups: 0

Topological Properties
Globularity: 0.114381	Sterimol/B1: 1.969	Sterimol/B2: 4.01956	Sterimol/B3: 4.24496
Sterimol/B4: 5.46816	Sterimol/L: 11.3924

Surface and Volume Properties
Accessible surface: 397.966	Positive charged surface: 221.725	Negative charged surface: 170.991	Volume: 192.625
Hydrophobic surface: 297.792	Hydrophilic surface: 100.174

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.