MMsINC Database Search


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MMsINC code: MMs02879691

Type: Neutral
Formula: C₁₀H₇ClOS

SMILES:

ClCC(=O)c1c2c(sc1)cccc2

InChI:

InChI=1/C10H7ClOS/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-4,6H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7072 kcal/mol

Physical Properties
Molecular Weight: 210.684 g/mol	logS: -3.9555	SlogP: 3.3228	Reactive groups: 1

Topological Properties
Globularity: 0.0115579	Sterimol/B1: 2.37377	Sterimol/B2: 2.37633	Sterimol/B3: 2.45361
Sterimol/B4: 6.10498	Sterimol/L: 12.3283

Surface and Volume Properties
Accessible surface: 380.297	Positive charged surface: 141.759	Negative charged surface: 233.003	Volume: 180.875
Hydrophobic surface: 283.477	Hydrophilic surface: 96.82

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.