MMsINC Database Search


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MMsINC code: MMs01534177

Type: Neutral
Formula: C₉H₁₂ClNOS

SMILES:

ClC(C(=O)NCCc1sccc1)C

InChI:

InChI=1/C9H12ClNOS/c1-7(10)9(12)11-5-4-8-3-2-6-13-8/h2-3,6-7H,4-5H2,1H3,(H,11,12)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2389 kcal/mol

Physical Properties
Molecular Weight: 217.72 g/mol	logS: -2.49164	SlogP: 2.45397	Reactive groups: 0

Topological Properties
Globularity: 0.0591076	Sterimol/B1: 2.96825	Sterimol/B2: 3.05476	Sterimol/B3: 3.5337
Sterimol/B4: 4.6316	Sterimol/L: 14.2424

Surface and Volume Properties
Accessible surface: 429.449	Positive charged surface: 216.829	Negative charged surface: 212.621	Volume: 196.875
Hydrophobic surface: 302.886	Hydrophilic surface: 126.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.