MMsINC Database Search


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MMsINC code: MMs02774225

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₄S

SMILES:

Clc1ccccc1CNC(=O)C1N(S(=O)(=O)c2ccc(cc2)C)C(=O)CC1

InChI:

InChI=1/C19H19ClN2O4S/c1-13-6-8-15(9-7-13)27(25,26)22-17(10-11-18(22)23)19(24)21-12-14-4-2-3-5-16(14)20/h2-9,17H,10-12H2,1H3,(H,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2487 kcal/mol

Physical Properties
Molecular Weight: 406.89 g/mol	logS: -5.08528	SlogP: 2.91092	Reactive groups: 0

Topological Properties
Globularity: 0.0751406	Sterimol/B1: 2.2815	Sterimol/B2: 2.95191	Sterimol/B3: 5.00641
Sterimol/B4: 9.26978	Sterimol/L: 16.7019

Surface and Volume Properties
Accessible surface: 621.813	Positive charged surface: 323.577	Negative charged surface: 298.236	Volume: 353.625
Hydrophobic surface: 514.186	Hydrophilic surface: 107.627

Pharmacophoric Properties
Hydrogen bond donors: 1	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.