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MMsINC code: MMs02783104

Type: Ionized
Formula: C₁₈H₁₂NO₄S₂-

SMILES:

S1\C(=C/c2ccccc2OCc2ccc(cc2)C(=O)[O-])\C(=O)NC1=S

InChI:

InChI=1/C18H13NO4S2/c20-16-15(25-18(24)19-16)9-13-3-1-2-4-14(13)23-10-11-5-7-12(8-6-11)17(21)22/h1-9H,10H2,(H,21,22)(H,19,20,24)/p-1/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1479 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -6.39207	SlogP: 2.3843	Reactive groups: 0

Topological Properties
Globularity: 0.0689101	Sterimol/B1: 3.29742	Sterimol/B2: 3.9068	Sterimol/B3: 4.71228
Sterimol/B4: 9.50698	Sterimol/L: 15.4289

Surface and Volume Properties
Accessible surface: 605.209	Positive charged surface: 257.414	Negative charged surface: 347.794	Volume: 323.375
Hydrophobic surface: 322.347	Hydrophilic surface: 282.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02783103
PUBCHEM-ZINC01173622