MMsINC Database Search


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MMsINC code: MMs03501912

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S₂

SMILES:

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

InChI:

InChI=1/C17H21N3O4S2/c1-2-20-13-7-3-4-8-14(13)25-17(20)18-15(21)11-26(23,24)12-16(22)19-9-5-6-10-19/h3-4,7-8H,2,5-6,9-12H2,1H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9578 kcal/mol

Physical Properties
Molecular Weight: 395.504 g/mol	logS: -3.65089	SlogP: 1.5384	Reactive groups: 0

Topological Properties
Globularity: 0.0753579	Sterimol/B1: 2.24065	Sterimol/B2: 3.14018	Sterimol/B3: 6.16902
Sterimol/B4: 6.19943	Sterimol/L: 17.9646

Surface and Volume Properties
Accessible surface: 614.492	Positive charged surface: 370.625	Negative charged surface: 243.867	Volume: 345.25
Hydrophobic surface: 431.024	Hydrophilic surface: 183.468

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.