MMsINC Database Search


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MMsINC code: MMs01951286

Type: Ionized
Formula: C₁₆H₁₃N₂O₃S₂-

SMILES:

S1\C(=C\c2c3c(n(c2)C)cccc3)\C(=O)N(C(C(=O)[O-])C)C1=S

InChI:

InChI=1/C16H14N2O3S2/c1-9(15(20)21)18-14(19)13(23-16(18)22)7-10-8-17(2)12-6-4-3-5-11(10)12/h3-9H,1-2H3,(H,20,21)/p-1/b13-7-/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4431 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -5.00536	SlogP: 1.8771	Reactive groups: 0

Topological Properties
Globularity: 0.0404221	Sterimol/B1: 2.39897	Sterimol/B2: 4.6798	Sterimol/B3: 5.03603
Sterimol/B4: 5.45509	Sterimol/L: 16.263

Surface and Volume Properties
Accessible surface: 557.01	Positive charged surface: 256.543	Negative charged surface: 294.33	Volume: 303.375
Hydrophobic surface: 324.908	Hydrophilic surface: 232.102

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01951285
IBS-ZINC05477863