MMsINC Database Search


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MMsINC code: MMs02738546

Type: Neutral
Formula: C₁₈H₁₄N₂O₃S

SMILES:

S(=O)(=O)(c1ccc(cc1)C(=O)Nc1cccnc1)c1ccccc1

InChI:

InChI=1/C18H14N2O3S/c21-18(20-15-5-4-12-19-13-15)14-8-10-17(11-9-14)24(22,23)16-6-2-1-3-7-16/h1-13H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.911 kcal/mol

Physical Properties
Molecular Weight: 338.387 g/mol	logS: -4.06128	SlogP: 3.1667	Reactive groups: 0

Topological Properties
Globularity: 0.0707309	Sterimol/B1: 2.60131	Sterimol/B2: 3.14443	Sterimol/B3: 5.56461
Sterimol/B4: 6.09154	Sterimol/L: 17.396

Surface and Volume Properties
Accessible surface: 567.634	Positive charged surface: 302.706	Negative charged surface: 264.928	Volume: 303.25
Hydrophobic surface: 458.183	Hydrophilic surface: 109.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.