MMsINC Database Search


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MMsINC code: MMs03210036

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

S(O)(=O)(=O)c1cc2c(cc(Nc3cc(NC(=O)C)ccc3)cc2)cc1

InChI:

InChI=1/C18H16N2O4S/c1-12(21)19-15-3-2-4-16(11-15)20-17-7-5-14-10-18(25(22,23)24)8-6-13(14)9-17/h2-11,20H,1H3,(H,19,21)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9829 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -5.1426	SlogP: 3.2228	Reactive groups: 0

Topological Properties
Globularity: 0.102129	Sterimol/B1: 1.969	Sterimol/B2: 2.55629	Sterimol/B3: 4.75926
Sterimol/B4: 8.66694	Sterimol/L: 15.8817

Surface and Volume Properties
Accessible surface: 590.597	Positive charged surface: 301.778	Negative charged surface: 279.055	Volume: 312.875
Hydrophobic surface: 402.506	Hydrophilic surface: 188.091

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03210037
PUBCHEM-ZINC05138026