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MMsINC code: MMs00577637

Type: Neutral
Formula: C₁₇H₁₇ClN₄O₄S

SMILES:

Clc1cc(N2C(=O)N(N(C)C2=O)C)ccc1S(=O)(=O)NCc1ccccc1

InChI:

InChI=1/C17H17ClN4O4S/c1-20-16(23)22(17(24)21(20)2)13-8-9-15(14(18)10-13)27(25,26)19-11-12-6-4-3-5-7-12/h3-10,19H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1836 kcal/mol

Physical Properties
Molecular Weight: 408.866 g/mol	logS: -3.93968	SlogP: 2.9235	Reactive groups: 0

Topological Properties
Globularity: 0.0586617	Sterimol/B1: 2.12747	Sterimol/B2: 3.40874	Sterimol/B3: 4.73436
Sterimol/B4: 7.7272	Sterimol/L: 18.3661

Surface and Volume Properties
Accessible surface: 618.388	Positive charged surface: 346.985	Negative charged surface: 271.403	Volume: 341
Hydrophobic surface: 466.79	Hydrophilic surface: 151.598

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.