MMsINC Database Search


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MMsINC code: MMs01769662

Type: Neutral
Formula: C₂₁H₁₆N₂O₃S

SMILES:

s1cccc1C(=O)C=1C(N(C(=O)C=1O)c1nc(ccc1)C)c1ccccc1

InChI:

InChI=1/C21H16N2O3S/c1-13-7-5-11-16(22-13)23-18(14-8-3-2-4-9-14)17(20(25)21(23)26)19(24)15-10-6-12-27-15/h2-12,18,25H,1H3/t18-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.323 kcal/mol

Physical Properties
Molecular Weight: 376.436 g/mol	logS: -4.85964	SlogP: 4.32992	Reactive groups: 1

Topological Properties
Globularity: 0.203276	Sterimol/B1: 3.0749	Sterimol/B2: 4.38215	Sterimol/B3: 4.65728
Sterimol/B4: 8.01209	Sterimol/L: 16.1841

Surface and Volume Properties
Accessible surface: 606.632	Positive charged surface: 313.149	Negative charged surface: 293.483	Volume: 345.25
Hydrophobic surface: 491.555	Hydrophilic surface: 115.077

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01769664
IBS-ZINC01464368