MMsINC Database Search


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MMsINC code: MMs00147638

Type: Neutral
Formula: C₁₇H₁₆ClN₅O₃S₂

SMILES:

Clc1ccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3sc(nn3)CC)cc2)cc1

InChI:

InChI=1/C17H16ClN5O3S2/c1-2-15-21-22-17(27-15)23-28(25,26)14-9-7-13(8-10-14)20-16(24)19-12-5-3-11(18)4-6-12/h3-10H,2H2,1H3,(H,22,23)(H2,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4723 kcal/mol

Physical Properties
Molecular Weight: 437.932 g/mol	logS: -5.78045	SlogP: 4.19867	Reactive groups: 0

Topological Properties
Globularity: 0.0299951	Sterimol/B1: 2.66154	Sterimol/B2: 3.3813	Sterimol/B3: 3.9344
Sterimol/B4: 7.68891	Sterimol/L: 21.889

Surface and Volume Properties
Accessible surface: 676.535	Positive charged surface: 331.748	Negative charged surface: 344.787	Volume: 359.25
Hydrophobic surface: 479.706	Hydrophilic surface: 196.829

Pharmacophoric Properties
Hydrogen bond donors: 3	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.