MMsINC Database Search


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MMsINC code: MMs00078500

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

S(=O)(=O)(N(C)c1c2ncccc2ccc1)c1ccccc1

InChI:

InChI=1/C16H14N2O2S/c1-18(21(19,20)14-9-3-2-4-10-14)15-11-5-7-13-8-6-12-17-16(13)15/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5427 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -3.71084	SlogP: 3.0599	Reactive groups: 0

Topological Properties
Globularity: 0.152946	Sterimol/B1: 2.20003	Sterimol/B2: 2.38968	Sterimol/B3: 5.47111
Sterimol/B4: 8.13057	Sterimol/L: 12.5117

Surface and Volume Properties
Accessible surface: 475.121	Positive charged surface: 278.329	Negative charged surface: 192.413	Volume: 272.375
Hydrophobic surface: 419.619	Hydrophilic surface: 55.502

Pharmacophoric Properties
Hydrogen bond donors: 0	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.