MMsINC Database Search


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MMsINC code: MMs03491575

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)=87.0406 kcal/mol

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

Topological Properties
Globularity: 0.104002	Sterimol/B1: 2.19925	Sterimol/B2: 3.30203	Sterimol/B3: 5.60691
Sterimol/B4: 6.95512	Sterimol/L: 17.0017

Surface and Volume Properties
Accessible surface: 560.885	Positive charged surface: 291.88	Negative charged surface: 263.297	Volume: 305.25
Hydrophobic surface: 423.884	Hydrophilic surface: 137.001

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.