MMsINC Database Search


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MMsINC code: MMs01001864

Type: Neutral
Formula: C₁₃H₉ClO₂S₂

SMILES:

Clc1cc2SCc3cc(sc3-c2cc1)C(OC)=O

InChI:

InChI=1/C13H9ClO2S2/c1-16-13(15)11-4-7-6-17-10-5-8(14)2-3-9(10)12(7)18-11/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4857 kcal/mol

Physical Properties
Molecular Weight: 296.798 g/mol	logS: -5.84655	SlogP: 4.7272	Reactive groups: 0

Topological Properties
Globularity: 0.0157513	Sterimol/B1: 2.80912	Sterimol/B2: 2.93214	Sterimol/B3: 3.30927
Sterimol/B4: 6.10324	Sterimol/L: 15.7387

Surface and Volume Properties
Accessible surface: 480.967	Positive charged surface: 227.155	Negative charged surface: 253.812	Volume: 246.25
Hydrophobic surface: 387.7	Hydrophilic surface: 93.267

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.