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MMsINC code: MMs00855673

Type: Ionized
Formula: C₁₈H₁₇N₂O₃S-

SMILES:

S(CC1Nc2c(NC1=O)cc(cc2)C(=O)[O-])Cc1ccc(cc1)C

InChI:

InChI=1/C18H18N2O3S/c1-11-2-4-12(5-3-11)9-24-10-16-17(21)20-15-8-13(18(22)23)6-7-14(15)19-16/h2-8,16,19H,9-10H2,1H3,(H,20,21)(H,22,23)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9065 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -4.99582	SlogP: 2.29092	Reactive groups: 0

Topological Properties
Globularity: 0.0271095	Sterimol/B1: 2.83005	Sterimol/B2: 3.32961	Sterimol/B3: 3.65705
Sterimol/B4: 6.76534	Sterimol/L: 19.6898

Surface and Volume Properties
Accessible surface: 602.463	Positive charged surface: 332.467	Negative charged surface: 269.996	Volume: 317.25
Hydrophobic surface: 406.701	Hydrophilic surface: 195.762

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00855672
CHEMDIV-ZINC00617342