MMsINC Database Search


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MMsINC code: MMs02592085

Type: Neutral
Formula: C₂₂H₁₉N₃O₂S

SMILES:

s1cc(c2c1ncnc2Nc1cc2OCCOc2cc1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C22H19N3O2S/c1-13-3-4-15(9-14(13)2)17-11-28-22-20(17)21(23-12-24-22)25-16-5-6-18-19(10-16)27-8-7-26-18/h3-6,9-12H,7-8H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.178 kcal/mol

Physical Properties
Molecular Weight: 389.479 g/mol	logS: -8.10807	SlogP: 5.48994	Reactive groups: 0

Topological Properties
Globularity: 0.0903985	Sterimol/B1: 1.969	Sterimol/B2: 3.20376	Sterimol/B3: 4.3696
Sterimol/B4: 10.8166	Sterimol/L: 14.9111

Surface and Volume Properties
Accessible surface: 621.316	Positive charged surface: 390.995	Negative charged surface: 226.363	Volume: 360
Hydrophobic surface: 534.69	Hydrophilic surface: 86.626

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.