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MMsINC code: MMs03634057

Type: Neutral
Formula: C₁₆H₁₄N₂O₃S₂

SMILES:

S1\C(=C\c2c3c(n(c2)CC)cccc3)\C(=O)N(CC(O)=O)C1=S

InChI:

InChI=1/C16H14N2O3S2/c1-2-17-8-10(11-5-3-4-6-12(11)17)7-13-15(21)18(9-14(19)20)16(22)23-13/h3-8H,2,9H2,1H3,(H,19,20)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0578 kcal/mol

Physical Properties
Molecular Weight: 346.431 g/mol	logS: -4.74491	SlogP: 3.2134	Reactive groups: 0

Topological Properties
Globularity: 0.0748213	Sterimol/B1: 2.55565	Sterimol/B2: 2.5924	Sterimol/B3: 4.44756
Sterimol/B4: 7.96964	Sterimol/L: 15.2796

Surface and Volume Properties
Accessible surface: 561.77	Positive charged surface: 278.083	Negative charged surface: 278.236	Volume: 304.125
Hydrophobic surface: 307.721	Hydrophilic surface: 254.049

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03634058
PUBCHEM-ZINC06243890