MMsINC Database Search


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MMsINC code: MMs01335461

Type: Neutral
Formula: C₂₀H₂₀N₄O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)COc2ncnc3c2cccc3)cc1

InChI:

InChI=1/C20H20N4O4S/c25-19(13-28-20-17-5-1-2-6-18(17)21-14-22-20)23-15-7-9-16(10-8-15)29(26,27)24-11-3-4-12-24/h1-2,5-10,14H,3-4,11-13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1422 kcal/mol

Physical Properties
Molecular Weight: 412.47 g/mol	logS: -4.95843	SlogP: 2.4318	Reactive groups: 0

Topological Properties
Globularity: 0.0351057	Sterimol/B1: 2.52299	Sterimol/B2: 4.26546	Sterimol/B3: 4.37025
Sterimol/B4: 7.2847	Sterimol/L: 21.0623

Surface and Volume Properties
Accessible surface: 674.411	Positive charged surface: 432.437	Negative charged surface: 237.359	Volume: 367.125
Hydrophobic surface: 499.954	Hydrophilic surface: 174.457

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.