MMsINC Database Search


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MMsINC code: MMs01673594

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₄S₂

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(=O)NNC(=O)c1sccc1

InChI:

InChI=1/C16H16ClN3O4S2/c17-12-6-5-11(10-14(12)26(23,24)20-7-1-2-8-20)15(21)18-19-16(22)13-4-3-9-25-13/h3-6,9-10H,1-2,7-8H2,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1522 kcal/mol

Physical Properties
Molecular Weight: 413.906 g/mol	logS: -4.5903	SlogP: 2.2608	Reactive groups: 0

Topological Properties
Globularity: 0.0453831	Sterimol/B1: 3.23468	Sterimol/B2: 3.52568	Sterimol/B3: 4.8163
Sterimol/B4: 5.45854	Sterimol/L: 19.6215

Surface and Volume Properties
Accessible surface: 620.721	Positive charged surface: 295.748	Negative charged surface: 324.973	Volume: 336.125
Hydrophobic surface: 465.144	Hydrophilic surface: 155.577

Pharmacophoric Properties
Hydrogen bond donors: 2	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.