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MMsINC code: MMs00517230

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)=58.4189 kcal/mol

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

Topological Properties
Globularity: 0.0741595	Sterimol/B1: 3.21406	Sterimol/B2: 3.39665	Sterimol/B3: 3.64293
Sterimol/B4: 10.7433	Sterimol/L: 14.8837

Surface and Volume Properties
Accessible surface: 619.33	Positive charged surface: 268.16	Negative charged surface: 351.17	Volume: 322.125
Hydrophobic surface: 330.694	Hydrophilic surface: 288.636

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

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Parent related molecule:

MMs00517229
CHEMBLOCK-ZINC01173621