MMsINC Database Search


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MMsINC code: MMs00528583

Type: Neutral
Formula: C₉H₁₂ClNO₂S

SMILES:

ClCCNS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C9H12ClNO2S/c1-8-2-4-9(5-3-8)14(12,13)11-7-6-10/h2-5,11H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.692 kcal/mol

Physical Properties
Molecular Weight: 233.719 g/mol	logS: -2.46206	SlogP: 1.51212	Reactive groups: 1

Topological Properties
Globularity: 0.121017	Sterimol/B1: 2.88118	Sterimol/B2: 3.90618	Sterimol/B3: 4.50824
Sterimol/B4: 5.50442	Sterimol/L: 12.6863

Surface and Volume Properties
Accessible surface: 430.158	Positive charged surface: 209.968	Negative charged surface: 220.189	Volume: 202.625
Hydrophobic surface: 275.71	Hydrophilic surface: 154.448

Pharmacophoric Properties
Hydrogen bond donors: 1	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.