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MMsINC code: MMs00336403

Type: Ionized
Formula: C₁₈H₁₅N₂O₅S-

SMILES:

S1C(Nc2ccccc2OC)C(=O)N(Cc2cc(ccc2)C(=O)[O-])C1=O

InChI:

InChI=1/C18H16N2O5S/c1-25-14-8-3-2-7-13(14)19-15-16(21)20(18(24)26-15)10-11-5-4-6-12(9-11)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)=56.837 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -4.76077	SlogP: 1.9587	Reactive groups: 0

Topological Properties
Globularity: 0.0817188	Sterimol/B1: 2.63894	Sterimol/B2: 3.8354	Sterimol/B3: 4.19048
Sterimol/B4: 8.19827	Sterimol/L: 15.0576

Surface and Volume Properties
Accessible surface: 604.595	Positive charged surface: 322.398	Negative charged surface: 282.197	Volume: 326.5
Hydrophobic surface: 389.898	Hydrophilic surface: 214.697

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00336402
ASINEX-ZINC04450709