MMsINC Database Search


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MMsINC code: MMs02148302

Type: Neutral
Formula: C₂₂H₂₀N₄O₃S

SMILES:

S(=O)(=O)(NCc1c(noc1C)-c1ccccc1)c1cc(ccc1)-c1nc(ncc1)C

InChI:

InChI=1/C22H20N4O3S/c1-15-20(22(26-29-15)17-7-4-3-5-8-17)14-24-30(27,28)19-10-6-9-18(13-19)21-11-12-23-16(2)25-21/h3-13,24H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0255 kcal/mol

Physical Properties
Molecular Weight: 420.493 g/mol	logS: -5.63601	SlogP: 4.16034	Reactive groups: 0

Topological Properties
Globularity: 0.17508	Sterimol/B1: 2.31132	Sterimol/B2: 2.39544	Sterimol/B3: 7.41689
Sterimol/B4: 9.25541	Sterimol/L: 15.8741

Surface and Volume Properties
Accessible surface: 675.627	Positive charged surface: 361.967	Negative charged surface: 308.251	Volume: 382.625
Hydrophobic surface: 545.115	Hydrophilic surface: 130.512

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.