MMsINC Database Search


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MMsINC code: MMs02332714

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

S=C1NC(=O)C(Cc2c3c(ccc2O)cccc3)=C(N1)C

InChI:

InChI=1/C16H14N2O2S/c1-9-12(15(20)18-16(21)17-9)8-13-11-5-3-2-4-10(11)6-7-14(13)19/h2-7,19H,8H2,1H3,(H2,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8884 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -5.30906	SlogP: 2.36617	Reactive groups: 0

Topological Properties
Globularity: 0.140306	Sterimol/B1: 3.12056	Sterimol/B2: 3.49901	Sterimol/B3: 4.93204
Sterimol/B4: 6.51213	Sterimol/L: 13.2175

Surface and Volume Properties
Accessible surface: 479.055	Positive charged surface: 252.317	Negative charged surface: 217.752	Volume: 269.125
Hydrophobic surface: 301.276	Hydrophilic surface: 177.779

Pharmacophoric Properties
Hydrogen bond donors: 3	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.