MMsINC Database Search


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MMsINC code: MMs01379738

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(nc1)NCc1cc2OCOc2cc1

InChI:

InChI=1/C17H21N3O4S/c1-3-20(4-2)25(21,22)14-6-8-17(19-11-14)18-10-13-5-7-15-16(9-13)24-12-23-15/h5-9,11H,3-4,10,12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6295 kcal/mol

Physical Properties
Molecular Weight: 363.438 g/mol	logS: -2.52544	SlogP: 2.7193	Reactive groups: 0

Topological Properties
Globularity: 0.0534123	Sterimol/B1: 2.51536	Sterimol/B2: 3.52086	Sterimol/B3: 4.49128
Sterimol/B4: 6.38872	Sterimol/L: 19.4318

Surface and Volume Properties
Accessible surface: 611.713	Positive charged surface: 396.184	Negative charged surface: 215.529	Volume: 333.125
Hydrophobic surface: 414.183	Hydrophilic surface: 197.53

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.