MMsINC Database Search


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MMsINC code: MMs01897973

Type: Neutral
Formula: C₂₂H₁₉N₃O₃S

SMILES:

S=C1NC(=O)/C(=C\c2c3c(n(c2)C)cccc3)/C(=O)N1c1ccc(OCC)cc1

InChI:

InChI=1/C22H19N3O3S/c1-3-28-16-10-8-15(9-11-16)25-21(27)18(20(26)23-22(25)29)12-14-13-24(2)19-7-5-4-6-17(14)19/h4-13H,3H2,1-2H3,(H,23,26,29)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.804 kcal/mol

Physical Properties
Molecular Weight: 405.478 g/mol	logS: -6.34375	SlogP: 3.7675	Reactive groups: 0

Topological Properties
Globularity: 0.103663	Sterimol/B1: 2.64507	Sterimol/B2: 3.58069	Sterimol/B3: 5.26674
Sterimol/B4: 9.16991	Sterimol/L: 16.9149

Surface and Volume Properties
Accessible surface: 663.627	Positive charged surface: 395.671	Negative charged surface: 263.121	Volume: 372.625
Hydrophobic surface: 481.716	Hydrophilic surface: 181.911

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.