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MMsINC code: MMs00652171

Type: Neutral
Formula: C₂₃H₂₀N₂O₃S

SMILES:

s1ccnc1N1C(C(C(=O)c2ccccc2)=C(O)C1=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C23H20N2O3S/c1-14(2)15-8-10-16(11-9-15)19-18(20(26)17-6-4-3-5-7-17)21(27)22(28)25(19)23-24-12-13-29-23/h3-14,19,27H,1-2H3/t19-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3864 kcal/mol

Physical Properties
Molecular Weight: 404.49 g/mol	logS: -6.66219	SlogP: 5.1449	Reactive groups: 1

Topological Properties
Globularity: 0.197668	Sterimol/B1: 2.18189	Sterimol/B2: 4.19539	Sterimol/B3: 5.09263
Sterimol/B4: 10.77	Sterimol/L: 15.0854

Surface and Volume Properties
Accessible surface: 652.913	Positive charged surface: 377.362	Negative charged surface: 275.552	Volume: 379.625
Hydrophobic surface: 491.542	Hydrophilic surface: 161.371

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00652172
CHEMBRIDGE-ZINC01018961