MMsINC Database Search


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MMsINC code: MMs01606309

Type: Tautomer
Formula: C₂₀H₂₁N₅O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cn1c2c(nc1CO)cccc2)c1ccccc1C#N

InChI:

InChI=1/C20H21N5O3S/c21-13-16-5-1-4-8-19(16)29(27,28)24-11-9-23(10-12-24)15-25-18-7-3-2-6-17(18)22-20(25)14-26/h1-8,26H,9-12,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6186 kcal/mol

Physical Properties
Molecular Weight: 411.486 g/mol	logS: -3.11249	SlogP: 1.89708	Reactive groups: 0

Topological Properties
Globularity: 0.121622	Sterimol/B1: 2.27555	Sterimol/B2: 4.08845	Sterimol/B3: 6.24146
Sterimol/B4: 7.22312	Sterimol/L: 15.5394

Surface and Volume Properties
Accessible surface: 612.389	Positive charged surface: 375.958	Negative charged surface: 236.431	Volume: 366.625
Hydrophobic surface: 430.792	Hydrophilic surface: 181.597

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01606308
ENAMINE-ZINC05269162