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MMsINC code: MMs01537764

Type: Ionized
Formula: C₁₈H₁₅N₂O₄S-

SMILES:

S1C(Nc2cc(ccc2)C)C(=O)N(Cc2cc(ccc2)C(=O)[O-])C1=O

InChI:

InChI=1/C18H16N2O4S/c1-11-4-2-7-14(8-11)19-15-16(21)20(18(24)25-15)10-12-5-3-6-13(9-12)17(22)23/h2-9,15,19H,10H2,1H3,(H,22,23)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8227 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -5.18431	SlogP: 2.25852	Reactive groups: 0

Topological Properties
Globularity: 0.0822012	Sterimol/B1: 4.26876	Sterimol/B2: 4.35203	Sterimol/B3: 4.57878
Sterimol/B4: 5.63178	Sterimol/L: 16.37

Surface and Volume Properties
Accessible surface: 596.125	Positive charged surface: 284.899	Negative charged surface: 311.226	Volume: 319.875
Hydrophobic surface: 381.813	Hydrophilic surface: 214.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01537763
ENAMINE-ZINC04271919