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MMsINC code: MMs02624676

Type: Neutral
Formula: C₂₂H₁₈N₂O₃S

SMILES:

s1cccc1C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C22H18N2O3S/c1-14-6-8-16(9-7-14)19-18(20(25)17-5-3-11-28-17)21(26)22(27)24(19)13-15-4-2-10-23-12-15/h2-12,18-19H,13H2,1H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1311 kcal/mol

Physical Properties
Molecular Weight: 390.463 g/mol	logS: -4.55129	SlogP: 3.96512	Reactive groups: 0

Topological Properties
Globularity: 0.209767	Sterimol/B1: 2.16219	Sterimol/B2: 3.55878	Sterimol/B3: 5.0896
Sterimol/B4: 11.8829	Sterimol/L: 14.7262

Surface and Volume Properties
Accessible surface: 627.305	Positive charged surface: 331.602	Negative charged surface: 295.703	Volume: 362.25
Hydrophobic surface: 517.943	Hydrophilic surface: 109.362

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

MMs02624679
PHARMEK-ZINC04312457