MMsINC Database Search


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MMsINC code: MMs02749043

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S

SMILES:

Clc1ccc(cc1)CNC(=O)C(NS(=O)(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C17H19ClN2O3S/c1-12-3-9-16(10-4-12)24(22,23)20-13(2)17(21)19-11-14-5-7-15(18)8-6-14/h3-10,13,20H,11H2,1-2H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6627 kcal/mol

Physical Properties
Molecular Weight: 366.869 g/mol	logS: -4.69875	SlogP: 2.89802	Reactive groups: 0

Topological Properties
Globularity: 0.067932	Sterimol/B1: 2.6152	Sterimol/B2: 3.4949	Sterimol/B3: 4.13923
Sterimol/B4: 7.80985	Sterimol/L: 17.8783

Surface and Volume Properties
Accessible surface: 615.984	Positive charged surface: 303.3	Negative charged surface: 312.683	Volume: 327.5
Hydrophobic surface: 475.623	Hydrophilic surface: 140.361

Pharmacophoric Properties
Hydrogen bond donors: 2	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.