MMsINC Database Search


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MMsINC code: MMs00900087

Type: Neutral
Formula: C₂₂H₁₉N₃O₂S

SMILES:

s1c2ncccc2nc1-c1cc(NC(=O)c2ccc(OCC)cc2)c(cc1)C

InChI:

InChI=1/C22H19N3O2S/c1-3-27-17-10-8-15(9-11-17)20(26)24-19-13-16(7-6-14(19)2)21-25-18-5-4-12-23-22(18)28-21/h4-13H,3H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.258 kcal/mol

Physical Properties
Molecular Weight: 389.479 g/mol	logS: -6.77006	SlogP: 5.31772	Reactive groups: 0

Topological Properties
Globularity: 0.010743	Sterimol/B1: 2.49407	Sterimol/B2: 3.43376	Sterimol/B3: 4.27028
Sterimol/B4: 7.72718	Sterimol/L: 21.6888

Surface and Volume Properties
Accessible surface: 678.754	Positive charged surface: 402.015	Negative charged surface: 276.739	Volume: 365
Hydrophobic surface: 566.442	Hydrophilic surface: 112.312

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: 1

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Ions/Tautomers related molecules: no related molecules available.