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MMsINC code: MMs00791792

Type: Neutral
Formula: C₁₈H₁₃NO₃S₂

SMILES:

S1\C(=C/c2cc(ccc2)C(O)=O)\C(=O)N(Cc2ccccc2)C1=S

InChI:

InChI=1/C18H13NO3S2/c20-16-15(10-13-7-4-8-14(9-13)17(21)22)24-18(23)19(16)11-12-5-2-1-3-6-12/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)=69.9187 kcal/mol

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

Topological Properties
Globularity: 0.0650405	Sterimol/B1: 2.55598	Sterimol/B2: 3.62967	Sterimol/B3: 4.45863
Sterimol/B4: 7.93317	Sterimol/L: 14.4507

Surface and Volume Properties
Accessible surface: 532.796	Positive charged surface: 255.059	Negative charged surface: 277.737	Volume: 314.125
Hydrophobic surface: 326.437	Hydrophilic surface: 206.359

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

MMs00791793
CHEMBRIDGE-ZINC04819800