MMsINC Database Search


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MMsINC code: MMs02247792

Type: Neutral
Formula: C₁₄H₁₇ClN₄O₄S₂

SMILES:

Clc1ccc(cc1)-c1c(nc(nc1NS(=O)(=O)C)NS(=O)(=O)C)CC

InChI:

InChI=1/C14H17ClN4O4S2/c1-4-11-12(9-5-7-10(15)8-6-9)13(18-24(2,20)21)17-14(16-11)19-25(3,22)23/h5-8H,4H2,1-3H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.9665 kcal/mol

Physical Properties
Molecular Weight: 404.899 g/mol	logS: -4.55253	SlogP: 2.10237	Reactive groups: 0

Topological Properties
Globularity: 0.154952	Sterimol/B1: 2.16892	Sterimol/B2: 3.37508	Sterimol/B3: 4.12611
Sterimol/B4: 9.08264	Sterimol/L: 15.5528

Surface and Volume Properties
Accessible surface: 585.118	Positive charged surface: 289.815	Negative charged surface: 294.893	Volume: 328.125
Hydrophobic surface: 397.336	Hydrophilic surface: 187.782

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.