MMsINC Database Search


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MMsINC code: MMs02058308

Type: Neutral
Formula: C₁₇H₂₀ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)C(CNC(=O)CC(C)C)c2occc2)cc1

InChI:

InChI=1/C17H20ClNO4S/c1-12(2)10-17(20)19-11-16(15-4-3-9-23-15)24(21,22)14-7-5-13(18)6-8-14/h3-9,12,16H,10-11H2,1-2H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6564 kcal/mol

Physical Properties
Molecular Weight: 369.869 g/mol	logS: -5.19147	SlogP: 3.7058	Reactive groups: 0

Topological Properties
Globularity: 0.0561019	Sterimol/B1: 3.00905	Sterimol/B2: 4.4873	Sterimol/B3: 4.68157
Sterimol/B4: 5.7949	Sterimol/L: 17.9039

Surface and Volume Properties
Accessible surface: 608.457	Positive charged surface: 321.636	Negative charged surface: 286.821	Volume: 329.25
Hydrophobic surface: 485.457	Hydrophilic surface: 123

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.