MMsINC Database Search


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MMsINC code: MMs00586872

Type: Neutral
Formula: C₁₁H₁₀ClNO₂S₂

SMILES:

Clc1cc2nc(sc2cc1)SCC(OCC)=O

InChI:

InChI=1/C11H10ClNO2S2/c1-2-15-10(14)6-16-11-13-8-5-7(12)3-4-9(8)17-11/h3-5H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3886 kcal/mol

Physical Properties
Molecular Weight: 287.791 g/mol	logS: -5.1628	SlogP: 3.6049	Reactive groups: 1

Topological Properties
Globularity: 0.00842876	Sterimol/B1: 2.37515	Sterimol/B2: 2.37591	Sterimol/B3: 3.24819
Sterimol/B4: 4.73068	Sterimol/L: 18.2519

Surface and Volume Properties
Accessible surface: 493.539	Positive charged surface: 236.689	Negative charged surface: 256.85	Volume: 238.75
Hydrophobic surface: 358.969	Hydrophilic surface: 134.57

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.