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MMsINC code: MMs00861564

Type: Ionized
Formula: C₁₈H₁₅N₂O₄S-

SMILES:

S1C(Nc2ccc(cc2)C)C(=O)N(Cc2cc(ccc2)C(=O)[O-])C1=O

InChI:

InChI=1/C18H16N2O4S/c1-11-5-7-14(8-6-11)19-15-16(21)20(18(24)25-15)10-12-3-2-4-13(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)=42.8659 kcal/mol

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

Topological Properties
Globularity: 0.0772982	Sterimol/B1: 4.17613	Sterimol/B2: 4.41637	Sterimol/B3: 4.62941
Sterimol/B4: 6.14547	Sterimol/L: 16.3792

Surface and Volume Properties
Accessible surface: 591.668	Positive charged surface: 282.942	Negative charged surface: 308.726	Volume: 319.5
Hydrophobic surface: 376.885	Hydrophilic surface: 214.783

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:

MMs00861563
CHEMDIV-ZINC01018893