MMsINC Database Search


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MMsINC code: MMs01767482

Type: Neutral
Formula: C₁₉H₁₇ClN₄O₃S₂

SMILES:

Clc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(ccn3)C)cc2)cc1

InChI:

InChI=1/C19H17ClN4O3S2/c1-13-10-11-21-19(22-13)24-29(26,27)17-8-4-15(5-9-17)23-18(25)12-28-16-6-2-14(20)3-7-16/h2-11H,12H2,1H3,(H,23,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2985 kcal/mol

Physical Properties
Molecular Weight: 448.955 g/mol	logS: -6.61683	SlogP: 3.97002	Reactive groups: 0

Topological Properties
Globularity: 0.0426472	Sterimol/B1: 2.48221	Sterimol/B2: 2.48981	Sterimol/B3: 5.67887
Sterimol/B4: 8.35075	Sterimol/L: 21.5614

Surface and Volume Properties
Accessible surface: 698.933	Positive charged surface: 350.805	Negative charged surface: 348.127	Volume: 378.5
Hydrophobic surface: 514.191	Hydrophilic surface: 184.742

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.