MMsINC Database Search


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MMsINC code: MMs03476842

Type: Neutral
Formula: C₂₂H₂₂N₄O₃S

SMILES:

S1(=O)(=O)N(c2cc(OC(C)C)ccc2)C(=Nc2c1cncc2)NCc1ccccc1

InChI:

InChI=1/C22H22N4O3S/c1-16(2)29-19-10-6-9-18(13-19)26-22(24-14-17-7-4-3-5-8-17)25-20-11-12-23-15-21(20)30(26,27)28/h3-13,15-16H,14H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9868 kcal/mol

Physical Properties
Molecular Weight: 422.509 g/mol	logS: -4.85684	SlogP: 4.1214	Reactive groups: 0

Topological Properties
Globularity: 0.14259	Sterimol/B1: 2.15348	Sterimol/B2: 2.7576	Sterimol/B3: 5.47289
Sterimol/B4: 10.1414	Sterimol/L: 16.0593

Surface and Volume Properties
Accessible surface: 667.926	Positive charged surface: 409.973	Negative charged surface: 257.953	Volume: 384.75
Hydrophobic surface: 536.223	Hydrophilic surface: 131.703

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.