MMsINC Database Search


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MMsINC code: MMs01307557

Type: Tautomer
Formula: C₂₁H₂₄N₆O₃S₂

SMILES:

s1nc2c(n1)cccc2S(=O)(=O)N1CCC(CC1)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C21H24N6O3S2/c28-21(26-14-12-25(13-15-26)19-6-1-2-9-22-19)16-7-10-27(11-8-16)32(29,30)18-5-3-4-17-20(18)24-31-23-17/h1-6,9,16H,7-8,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.877 kcal/mol

Physical Properties
Molecular Weight: 472.594 g/mol	logS: -3.10734	SlogP: 1.8358	Reactive groups: 0

Topological Properties
Globularity: 0.062309	Sterimol/B1: 3.8635	Sterimol/B2: 4.29647	Sterimol/B3: 5.0441
Sterimol/B4: 5.88548	Sterimol/L: 19.7235

Surface and Volume Properties
Accessible surface: 695.282	Positive charged surface: 476.58	Negative charged surface: 218.701	Volume: 410
Hydrophobic surface: 499.501	Hydrophilic surface: 195.781

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Parent related molecule:

MMs01307556
ENAMINE-ZINC03210981