MMsINC Database Search


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MMsINC code: MMs03852303

Type: Neutral
Formula: C₁₆H₁₉N₃O₄S₂

SMILES:

S\1c2c(N(C)/C/1=N\C(=O)CS(=O)(=O)CC(=O)N1CCCC1)cccc2

InChI:

InChI=1/C16H19N3O4S2/c1-18-12-6-2-3-7-13(12)24-16(18)17-14(20)10-25(22,23)11-15(21)19-8-4-5-9-19/h2-3,6-7H,4-5,8-11H2,1H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6111 kcal/mol

Physical Properties
Molecular Weight: 381.477 g/mol	logS: -3.32368	SlogP: 1.1483	Reactive groups: 0

Topological Properties
Globularity: 0.0586472	Sterimol/B1: 2.46302	Sterimol/B2: 4.3732	Sterimol/B3: 4.79709
Sterimol/B4: 5.01182	Sterimol/L: 18.7517

Surface and Volume Properties
Accessible surface: 601.664	Positive charged surface: 359.906	Negative charged surface: 241.758	Volume: 326.5
Hydrophobic surface: 425.647	Hydrophilic surface: 176.017

Pharmacophoric Properties
Hydrogen bond donors: 0	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.