MMsINC Database Search


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MMsINC code: MMs01985210

Type: Neutral
Formula: C₉H₈ClNOS

SMILES:

Clc1sc2cc(OCC)ccc2n1

InChI:

InChI=1/C9H8ClNOS/c1-2-12-6-3-4-7-8(5-6)13-9(10)11-7/h3-5H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3012 kcal/mol

Physical Properties
Molecular Weight: 213.688 g/mol	logS: -3.78361	SlogP: 3.3484	Reactive groups: 0

Topological Properties
Globularity: 0.0163672	Sterimol/B1: 2.37564	Sterimol/B2: 2.37651	Sterimol/B3: 3.56548
Sterimol/B4: 4.36638	Sterimol/L: 14.486

Surface and Volume Properties
Accessible surface: 397.605	Positive charged surface: 183.885	Negative charged surface: 213.719	Volume: 184.25
Hydrophobic surface: 332.477	Hydrophilic surface: 65.128

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.