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IBS-ZINC01786527

MMsINC code: MMs01774820

Type: Ionized
Formula: C₁₉H₁₄NO₄S₂-

SMILES:

S1\C(=C\c2ccc(O)cc2)\C(=O)N(C(Cc2ccccc2)C(=O)[O-])C1=S

InChI:

InChI=1/C19H15NO4S2/c21-14-8-6-13(7-9-14)11-16-17(22)20(19(25)26-16)15(18(23)24)10-12-4-2-1-3-5-12/h1-9,11,15,21H,10H2,(H,23,24)/p-1/b16-11-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.745 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -5.96166	SlogP: 1.95457	Reactive groups: 0

Topological Properties
Globularity: 0.0970861	Sterimol/B1: 2.51459	Sterimol/B2: 3.92022	Sterimol/B3: 4.88553
Sterimol/B4: 9.23947	Sterimol/L: 15.2976

Surface and Volume Properties
Accessible surface: 598.252	Positive charged surface: 271.788	Negative charged surface: 326.463	Volume: 340.125
Hydrophobic surface: 369.455	Hydrophilic surface: 228.797

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:

MMs01774819
IBS-ZINC01786527