MMsINC Database Search


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MMsINC code: MMs03107732

Type: Neutral
Formula: C₁₉H₂₀N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc(NCc2cc(ccc2)C)ccn1)C

InChI:

InChI=1/C19H20N4O2S/c1-14-5-3-6-15(11-14)13-21-18-9-10-20-19(22-18)16-7-4-8-17(12-16)23-26(2,24)25/h3-12,23H,13H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6543 kcal/mol

Physical Properties
Molecular Weight: 368.461 g/mol	logS: -5.16092	SlogP: 3.70202	Reactive groups: 0

Topological Properties
Globularity: 0.0599751	Sterimol/B1: 2.19062	Sterimol/B2: 2.64081	Sterimol/B3: 5.81985
Sterimol/B4: 7.25783	Sterimol/L: 19.6353

Surface and Volume Properties
Accessible surface: 654.447	Positive charged surface: 389.16	Negative charged surface: 259.823	Volume: 345.875
Hydrophobic surface: 508.542	Hydrophilic surface: 145.905

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.