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MMsINC code: MMs03397433

Type: Neutral
Formula: C₂₄H₂₂N₂O₃S

SMILES:

s1ccnc1N1C(C(C(=O)c2ccc(cc2)C)=C(O)C1=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C24H22N2O3S/c1-14(2)16-8-10-17(11-9-16)20-19(21(27)18-6-4-15(3)5-7-18)22(28)23(29)26(20)24-25-12-13-30-24/h4-14,20,28H,1-3H3/t20-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0172 kcal/mol

Physical Properties
Molecular Weight: 418.517 g/mol	logS: -7.13611	SlogP: 5.45332	Reactive groups: 1

Topological Properties
Globularity: 0.183465	Sterimol/B1: 3.05625	Sterimol/B2: 4.4038	Sterimol/B3: 6.85756
Sterimol/B4: 8.73479	Sterimol/L: 16.0567

Surface and Volume Properties
Accessible surface: 682.182	Positive charged surface: 403.854	Negative charged surface: 278.327	Volume: 397.375
Hydrophobic surface: 522.279	Hydrophilic surface: 159.903

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

MMs03397434
PUBCHEM-ZINC05818248