MMsINC Database Search


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MMsINC code: MMs00554768

Type: Neutral
Formula: C₁₃H₁₆ClNO₄S

SMILES:

Clc1ccc(OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1

InChI:

InChI=1/C13H16ClNO4S/c1-15(11-6-7-20(17,18)9-11)13(16)8-19-12-4-2-10(14)3-5-12/h2-5,11H,6-9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.311 kcal/mol

Physical Properties
Molecular Weight: 317.793 g/mol	logS: -2.69791	SlogP: 1.3643	Reactive groups: 0

Topological Properties
Globularity: 0.0483644	Sterimol/B1: 2.15938	Sterimol/B2: 3.47686	Sterimol/B3: 3.69133
Sterimol/B4: 5.62382	Sterimol/L: 17.471

Surface and Volume Properties
Accessible surface: 529.525	Positive charged surface: 268.302	Negative charged surface: 261.223	Volume: 270.625
Hydrophobic surface: 413.307	Hydrophilic surface: 116.218

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.