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MMsINC code: MMs00144124

Type: Ionized
Formula: C₁₉H₁₄NO₆S-

SMILES:

S(C1CC(=O)N(C1=O)c1ccc(OC(=O)C)cc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H15NO6S/c1-11(21)26-13-8-6-12(7-9-13)20-17(22)10-16(18(20)23)27-15-5-3-2-4-14(15)19(24)25/h2-9,16H,10H2,1H3,(H,24,25)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.376 kcal/mol

Physical Properties
Molecular Weight: 384.388 g/mol	logS: -5.29816	SlogP: 1.3996	Reactive groups: 0

Topological Properties
Globularity: 0.0689512	Sterimol/B1: 3.14551	Sterimol/B2: 4.23804	Sterimol/B3: 4.75324
Sterimol/B4: 7.2206	Sterimol/L: 17.7153

Surface and Volume Properties
Accessible surface: 612.866	Positive charged surface: 297.878	Negative charged surface: 314.987	Volume: 331.75
Hydrophobic surface: 407.765	Hydrophilic surface: 205.101

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00144123
ASINEX-ZINC00635281