MMsINC Database Search


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MMsINC code: MMs01568602

Type: Neutral
Formula: C₂₀H₂₂N₄O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)COc2ncnc3c2cccc3)ccc1

InChI:

InChI=1/C20H22N4O4S/c1-3-24(4-2)29(26,27)16-9-7-8-15(12-16)23-19(25)13-28-20-17-10-5-6-11-18(17)21-14-22-20/h5-12,14H,3-4,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1714 kcal/mol

Physical Properties
Molecular Weight: 414.486 g/mol	logS: -5.06047	SlogP: 2.6778	Reactive groups: 0

Topological Properties
Globularity: 0.0697497	Sterimol/B1: 2.33759	Sterimol/B2: 2.95765	Sterimol/B3: 5.28403
Sterimol/B4: 7.02525	Sterimol/L: 20.1418

Surface and Volume Properties
Accessible surface: 677.712	Positive charged surface: 420.997	Negative charged surface: 251.605	Volume: 375.875
Hydrophobic surface: 466.802	Hydrophilic surface: 210.91

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.