MMsINC Database Search


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MMsINC code: MMs03791615

Type: Neutral
Formula: C₂₁H₁₆N₂O₃S

SMILES:

s1cccc1C(=O)C=1C(N(Cc2ccccc2)C(=O)C=1O)c1ccncc1

InChI:

InChI=1/C21H16N2O3S/c24-19(16-7-4-12-27-16)17-18(15-8-10-22-11-9-15)23(21(26)20(17)25)13-14-5-2-1-3-6-14/h1-12,18,25H,13H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7282 kcal/mol

Physical Properties
Molecular Weight: 376.436 g/mol	logS: -4.17903	SlogP: 4.2835	Reactive groups: 1

Topological Properties
Globularity: 0.136756	Sterimol/B1: 3.85119	Sterimol/B2: 4.2689	Sterimol/B3: 5.11544
Sterimol/B4: 5.83511	Sterimol/L: 15.6251

Surface and Volume Properties
Accessible surface: 567.833	Positive charged surface: 323.446	Negative charged surface: 244.387	Volume: 345.25
Hydrophobic surface: 438.103	Hydrophilic surface: 129.73

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

MMs03791616 PUBCHEM-ZINC06548511	MMs03791617 PUBCHEM-ZINC06548511	MMs03791618 PUBCHEM-ZINC06548511
MMs03791619 PUBCHEM-ZINC06548511