MMsINC Database Search


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MMsINC code: MMs00322353

Type: Ionized
Formula: C₁₈H₁₅N₂O₅S-

SMILES:

S1C(Nc2ccc(OC)cc2)C(=O)N(Cc2ccc(cc2)C(=O)[O-])C1=O

InChI:

InChI=1/C18H16N2O5S/c1-25-14-8-6-13(7-9-14)19-15-16(21)20(18(24)26-15)10-11-2-4-12(5-3-11)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)=48.1357 kcal/mol

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

Topological Properties
Globularity: 0.0476272	Sterimol/B1: 3.27472	Sterimol/B2: 3.99187	Sterimol/B3: 4.1658
Sterimol/B4: 6.09716	Sterimol/L: 18.9323

Surface and Volume Properties
Accessible surface: 606.626	Positive charged surface: 318.326	Negative charged surface: 288.3	Volume: 328.375
Hydrophobic surface: 382.05	Hydrophilic surface: 224.576

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

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Parent related molecule:

MMs00322352
ASINEX-ZINC04271900