MMsINC Database Search


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MMsINC code: MMs01689869

Type: Neutral
Formula: C₂₀H₂₀N₄O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(NC(=O)c2ccc(-n3nccc3)cc2)ccc1

InChI:

InChI=1/C20H20N4O3S/c25-20(16-7-9-18(10-8-16)24-14-4-11-21-24)22-17-5-3-6-19(15-17)28(26,27)23-12-1-2-13-23/h3-11,14-15H,1-2,12-13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4506 kcal/mol

Physical Properties
Molecular Weight: 396.471 g/mol	logS: -3.97472	SlogP: 2.9091	Reactive groups: 0

Topological Properties
Globularity: 0.0572503	Sterimol/B1: 2.45379	Sterimol/B2: 3.84114	Sterimol/B3: 4.51132
Sterimol/B4: 7.94208	Sterimol/L: 19.9293

Surface and Volume Properties
Accessible surface: 657.45	Positive charged surface: 381.86	Negative charged surface: 275.59	Volume: 360.375
Hydrophobic surface: 528.245	Hydrophilic surface: 129.205

Pharmacophoric Properties
Hydrogen bond donors: 1	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.