MMsINC Database Search


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MMsINC code: MMs03228546

Type: Neutral
Formula: C₁₇H₁₅ClN₄O₂S₂

SMILES:

Clc1ccc(cc1)\C=N\c1ccc(S(=O)(=O)Nc2sc(nn2)CC)cc1

InChI:

InChI=1/C17H15ClN4O2S2/c1-2-16-20-21-17(25-16)22-26(23,24)15-9-7-14(8-10-15)19-11-12-3-5-13(18)6-4-12/h3-11H,2H2,1H3,(H,21,22)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6942 kcal/mol

Physical Properties
Molecular Weight: 406.918 g/mol	logS: -5.83802	SlogP: 4.30527	Reactive groups: 0

Topological Properties
Globularity: 0.0577705	Sterimol/B1: 2.4705	Sterimol/B2: 3.61341	Sterimol/B3: 4.09045
Sterimol/B4: 9.07222	Sterimol/L: 19.5641

Surface and Volume Properties
Accessible surface: 643.822	Positive charged surface: 310.008	Negative charged surface: 333.814	Volume: 343
Hydrophobic surface: 490.395	Hydrophilic surface: 153.427

Pharmacophoric Properties
Hydrogen bond donors: 1	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.