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MMsINC code: MMs03544396

Type: Neutral
Formula: C₁₈H₁₃NO₃S₂

SMILES:

S1\C(=C/c2ccccc2C(O)=O)\C(=O)N(Cc2ccccc2)C1=S

InChI:

InChI=1/C18H13NO3S2/c20-16-15(10-13-8-4-5-9-14(13)17(21)22)24-18(23)19(16)11-12-6-2-1-3-7-12/h1-10H,11H2,(H,21,22)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1757 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -5.97525	SlogP: 4.0526	Reactive groups: 0

Topological Properties
Globularity: 0.193206	Sterimol/B1: 2.63538	Sterimol/B2: 4.13244	Sterimol/B3: 5.32067
Sterimol/B4: 7.89329	Sterimol/L: 13.741

Surface and Volume Properties
Accessible surface: 560.58	Positive charged surface: 273.155	Negative charged surface: 287.425	Volume: 312.375
Hydrophobic surface: 350.938	Hydrophilic surface: 209.642

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03544397
PUBCHEM-ZINC06111624