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MMsINC code: MMs03701886

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0382 kcal/mol

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

Topological Properties
Globularity: 0.0928342	Sterimol/B1: 3.23261	Sterimol/B2: 3.69239	Sterimol/B3: 4.87929
Sterimol/B4: 5.89566	Sterimol/L: 15.1082

Surface and Volume Properties
Accessible surface: 552.85	Positive charged surface: 284.626	Negative charged surface: 262.823	Volume: 300.75
Hydrophobic surface: 331.223	Hydrophilic surface: 221.627

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

MMs03701887
PUBCHEM-ZINC06389483