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MMsINC code: MMs00652167

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/h3-14,18-19H,1-2H3/t18-,19+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.459 kcal/mol

Physical Properties
Molecular Weight: 404.49 g/mol	logS: -6.56053	SlogP: 4.5181	Reactive groups: 0

Topological Properties
Globularity: 0.114414	Sterimol/B1: 3.74732	Sterimol/B2: 3.95617	Sterimol/B3: 4.23787
Sterimol/B4: 9.27464	Sterimol/L: 15.8952

Surface and Volume Properties
Accessible surface: 645.49	Positive charged surface: 357.534	Negative charged surface: 287.956	Volume: 377.25
Hydrophobic surface: 494.153	Hydrophilic surface: 151.337

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

MMs00652170
CHEMBRIDGE-ZINC01018960