MMsINC Database Search


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MMsINC code: MMs02701060

Type: Neutral
Formula: C₉H₆ClNO₂S

SMILES:

ClCC(=O)N1c2c(OC1=S)cccc2

InChI:

InChI=1/C9H6ClNO2S/c10-5-8(12)11-6-3-1-2-4-7(6)13-9(11)14/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8711 kcal/mol

Physical Properties
Molecular Weight: 227.671 g/mol	logS: -4.46224	SlogP: 1.9357	Reactive groups: 1

Topological Properties
Globularity: 0.0117515	Sterimol/B1: 2.37321	Sterimol/B2: 2.37588	Sterimol/B3: 2.46857
Sterimol/B4: 5.96658	Sterimol/L: 12.2832

Surface and Volume Properties
Accessible surface: 384.392	Positive charged surface: 148.399	Negative charged surface: 235.994	Volume: 183.5
Hydrophobic surface: 200.393	Hydrophilic surface: 183.999

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.