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MMsINC code: MMs02592615

Type: Ionized
Formula: C₁₉H₁₄NO₃S₂-

SMILES:

S1\C(=C/c2cc(ccc2)C)\C(=O)N(c2cc(ccc2C)C(=O)[O-])C1=S

InChI:

InChI=1/C19H15NO3S2/c1-11-4-3-5-13(8-11)9-16-17(21)20(19(24)25-16)15-10-14(18(22)23)7-6-12(15)2/h3-10H,1-2H3,(H,22,23)/p-1/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9723 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -6.92605	SlogP: 3.07274	Reactive groups: 0

Topological Properties
Globularity: 0.0604679	Sterimol/B1: 3.93851	Sterimol/B2: 4.38583	Sterimol/B3: 4.71894
Sterimol/B4: 6.35667	Sterimol/L: 17.0847

Surface and Volume Properties
Accessible surface: 602.297	Positive charged surface: 270.051	Negative charged surface: 332.246	Volume: 333
Hydrophobic surface: 391.379	Hydrophilic surface: 210.918

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02592614
OTAVA-ZINC05371160