MMsINC Database Search


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MMsINC code: MMs01497248

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₆S

SMILES:

Clc1ccc(S(=O)(=O)N(C)C)cc1C(OCC(=O)NCc1occc1)=O

InChI:

InChI=1/C16H17ClN2O6S/c1-19(2)26(22,23)12-5-6-14(17)13(8-12)16(21)25-10-15(20)18-9-11-4-3-7-24-11/h3-8H,9-10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6968 kcal/mol

Physical Properties
Molecular Weight: 400.839 g/mol	logS: -4.1065	SlogP: 1.9229	Reactive groups: 0

Topological Properties
Globularity: 0.0330461	Sterimol/B1: 2.19633	Sterimol/B2: 2.67621	Sterimol/B3: 4.35156
Sterimol/B4: 9.33749	Sterimol/L: 18.8983

Surface and Volume Properties
Accessible surface: 647.43	Positive charged surface: 361.725	Negative charged surface: 285.705	Volume: 337.125
Hydrophobic surface: 493.079	Hydrophilic surface: 154.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.