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MMsINC code: MMs01769696

Type: Neutral
Formula: C₂₂H₁₈N₂O₃S

SMILES:

s1cccc1C(=O)C1C(N(C(=O)C1=O)c1nc(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C22H18N2O3S/c1-13-8-10-15(11-9-13)19-18(20(25)16-6-4-12-28-16)21(26)22(27)24(19)17-7-3-5-14(2)23-17/h3-12,18-19H,1-2H3/t18-,19+/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5503 kcal/mol

Physical Properties
Molecular Weight: 390.463 g/mol	logS: -5.2319	SlogP: 4.01154	Reactive groups: 0

Topological Properties
Globularity: 0.121029	Sterimol/B1: 1.969	Sterimol/B2: 3.45685	Sterimol/B3: 4.25726
Sterimol/B4: 10.5338	Sterimol/L: 16.1583

Surface and Volume Properties
Accessible surface: 636.289	Positive charged surface: 318.055	Negative charged surface: 318.234	Volume: 360
Hydrophobic surface: 530.062	Hydrophilic surface: 106.227

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

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

MMs01769698
IBS-ZINC01464377