MMsINC Database Search


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MMsINC code: MMs02056562

Type: Neutral
Formula: C₁₄H₁₈ClNO₄S

SMILES:

Clc1ccc(OCC(=O)N(C)C2(CCS(=O)(=O)C2)C)cc1

InChI:

InChI=1/C14H18ClNO4S/c1-14(7-8-21(18,19)10-14)16(2)13(17)9-20-12-5-3-11(15)4-6-12/h3-6H,7-10H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3467 kcal/mol

Physical Properties
Molecular Weight: 331.82 g/mol	logS: -3.02512	SlogP: 1.7544	Reactive groups: 0

Topological Properties
Globularity: 0.0966484	Sterimol/B1: 2.36754	Sterimol/B2: 2.69986	Sterimol/B3: 5.3328
Sterimol/B4: 6.02408	Sterimol/L: 17.0701

Surface and Volume Properties
Accessible surface: 530.004	Positive charged surface: 266.782	Negative charged surface: 263.222	Volume: 284
Hydrophobic surface: 417.441	Hydrophilic surface: 112.563

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.