MMsINC Database Search


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MMsINC code: MMs02687703

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S

SMILES:

S(=O)(=O)(NCC(=O)Nc1c2c(ccc1)cccc2)c1ccccc1

InChI:

InChI=1/C18H16N2O3S/c21-18(13-19-24(22,23)15-9-2-1-3-10-15)20-17-12-6-8-14-7-4-5-11-16(14)17/h1-12,19H,13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5996 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -5.09717	SlogP: 2.7568	Reactive groups: 0

Topological Properties
Globularity: 0.0411213	Sterimol/B1: 3.24259	Sterimol/B2: 3.28642	Sterimol/B3: 4.46655
Sterimol/B4: 6.76554	Sterimol/L: 16.3143

Surface and Volume Properties
Accessible surface: 576.475	Positive charged surface: 287.645	Negative charged surface: 278.898	Volume: 308.125
Hydrophobic surface: 457.271	Hydrophilic surface: 119.204

Pharmacophoric Properties
Hydrogen bond donors: 2	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.