MMsINC Database Search


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MMsINC code: MMs03285991

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S

SMILES:

S(=O)(=O)(N\C(=C/c1ccc(O)cc1)\C)c1cc2c(nc1)cccc2

InChI:

InChI=1/C18H16N2O3S/c1-13(10-14-6-8-16(21)9-7-14)20-24(22,23)17-11-15-4-2-3-5-18(15)19-12-17/h2-12,20-21H,1H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7524 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -3.79608	SlogP: 3.2797	Reactive groups: 0

Topological Properties
Globularity: 0.171119	Sterimol/B1: 2.622	Sterimol/B2: 3.55605	Sterimol/B3: 5.3049
Sterimol/B4: 7.82234	Sterimol/L: 13.089

Surface and Volume Properties
Accessible surface: 551.215	Positive charged surface: 302.511	Negative charged surface: 244.977	Volume: 303.875
Hydrophobic surface: 396.197	Hydrophilic surface: 155.018

Pharmacophoric Properties
Hydrogen bond donors: 2	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.