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MMsINC code: MMs01951287

Type: Neutral
Formula: C₁₆H₁₄N₂O₃S₂

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)/b13-7-/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4971 kcal/mol

Physical Properties
Molecular Weight: 346.431 g/mol	logS: -4.74491	SlogP: 3.2118	Reactive groups: 0

Topological Properties
Globularity: 0.0360557	Sterimol/B1: 2.18556	Sterimol/B2: 4.19516	Sterimol/B3: 4.59955
Sterimol/B4: 5.50657	Sterimol/L: 16.5845

Surface and Volume Properties
Accessible surface: 544.829	Positive charged surface: 274.121	Negative charged surface: 265.697	Volume: 299.5
Hydrophobic surface: 319.5	Hydrophilic surface: 225.329

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01951288
IBS-ZINC05477864