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MMsINC code: MMs02784100

Type: Ionized
Formula: C₁₆H₁₀NO₄S₂-

SMILES:

S1\C(=C/c2oc(cc2)-c2ccc(cc2C)C(=O)[O-])\C(=O)NC1=S

InChI:

InChI=1/C16H11NO4S2/c1-8-6-9(15(19)20)2-4-11(8)12-5-3-10(21-12)7-13-14(18)17-16(22)23-13/h2-7H,1H3,(H,19,20)(H,17,18,22)/p-1/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.067 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -7.19446	SlogP: 2.10732	Reactive groups: 0

Topological Properties
Globularity: 0.0590338	Sterimol/B1: 2.16464	Sterimol/B2: 5.04338	Sterimol/B3: 5.05684
Sterimol/B4: 6.47789	Sterimol/L: 15.9077

Surface and Volume Properties
Accessible surface: 543.99	Positive charged surface: 220.315	Negative charged surface: 323.675	Volume: 291.75
Hydrophobic surface: 270.922	Hydrophilic surface: 273.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02784099
PUBCHEM-ZINC01180461