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MMsINC code: MMs02594602

Type: Neutral
Formula: C₁₅H₁₀N₂O₄S₂

SMILES:

S1\C(=C/c2[nH]ccc2)\C(=O)N(c2cc(C(O)=O)c(O)cc2)C1=S

InChI:

InChI=1/C15H10N2O4S2/c18-11-4-3-9(7-10(11)14(20)21)17-13(19)12(23-15(17)22)6-8-2-1-5-16-8/h1-7,16,18H,(H,20,21)/b12-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3235 kcal/mol

Physical Properties
Molecular Weight: 346.387 g/mol	logS: -4.2654	SlogP: 2.8243	Reactive groups: 0

Topological Properties
Globularity: 0.0690376	Sterimol/B1: 3.43549	Sterimol/B2: 4.58651	Sterimol/B3: 4.61169
Sterimol/B4: 5.61603	Sterimol/L: 16.7411

Surface and Volume Properties
Accessible surface: 542.242	Positive charged surface: 246.877	Negative charged surface: 295.365	Volume: 283.625
Hydrophobic surface: 246.604	Hydrophilic surface: 295.638

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02594603
OTAVA-ZINC05374581