MMsINC Database Search


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MMsINC code: MMs02183828

Type: Neutral
Formula: C₁₂H₁₆ClNO₃S

SMILES:

ClC(C(=O)CC)CNS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C12H16ClNO3S/c1-3-12(15)11(13)8-14-18(16,17)10-6-4-9(2)5-7-10/h4-7,11,14H,3,8H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7227 kcal/mol

Physical Properties
Molecular Weight: 289.783 g/mol	logS: -3.00254	SlogP: 2.27972	Reactive groups: 1

Topological Properties
Globularity: 0.0927848	Sterimol/B1: 2.44872	Sterimol/B2: 3.30631	Sterimol/B3: 3.69235
Sterimol/B4: 7.70314	Sterimol/L: 14.035

Surface and Volume Properties
Accessible surface: 512.552	Positive charged surface: 262.32	Negative charged surface: 250.232	Volume: 256.125
Hydrophobic surface: 327.909	Hydrophilic surface: 184.643

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.