MMsINC Database Search


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MMsINC code: MMs00612855

Type: Neutral
Formula: C₁₁H₁₀ClNOS₂

SMILES:

Clc1ccc(cc1)C(=O)CSC=1SCCN=1

InChI:

InChI=1/C11H10ClNOS2/c12-9-3-1-8(2-4-9)10(14)7-16-11-13-5-6-15-11/h1-4H,5-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.608 kcal/mol

Physical Properties
Molecular Weight: 271.792 g/mol	logS: -5.09472	SlogP: 3.3587	Reactive groups: 0

Topological Properties
Globularity: 0.0127529	Sterimol/B1: 2.37977	Sterimol/B2: 2.38334	Sterimol/B3: 3.17005
Sterimol/B4: 5.33254	Sterimol/L: 15.6083

Surface and Volume Properties
Accessible surface: 474.419	Positive charged surface: 230.238	Negative charged surface: 244.181	Volume: 232.75
Hydrophobic surface: 345.016	Hydrophilic surface: 129.403

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.