MMsINC Database Search


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MMsINC code: MMs02305851

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc2c(cc1)c(N)ccc2

InChI:

InChI=1/C16H14N2O2S/c17-16-8-4-5-12-11-14(9-10-15(12)16)21(19,20)18-13-6-2-1-3-7-13/h1-11,18H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4672 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.64548	SlogP: 3.2228	Reactive groups: 0

Topological Properties
Globularity: 0.172442	Sterimol/B1: 2.49497	Sterimol/B2: 3.49048	Sterimol/B3: 5.27354
Sterimol/B4: 7.08705	Sterimol/L: 12.8329

Surface and Volume Properties
Accessible surface: 503.208	Positive charged surface: 263.105	Negative charged surface: 229.909	Volume: 271
Hydrophobic surface: 370.074	Hydrophilic surface: 133.134

Pharmacophoric Properties
Hydrogen bond donors: 2	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.