MMsINC Database Search


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MMsINC code: MMs01013918

Type: Neutral
Formula: C₂₂H₁₉N₃O₂S

SMILES:

S(Cc1ccc(cc1)C)c1nc2c(n1Cc1ccc(cc1)C(O)=O)cncc2

InChI:

InChI=1/C22H19N3O2S/c1-15-2-4-17(5-3-15)14-28-22-24-19-10-11-23-12-20(19)25(22)13-16-6-8-18(9-7-16)21(26)27/h2-12H,13-14H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1314 kcal/mol

Physical Properties
Molecular Weight: 389.479 g/mol	logS: -6.04271	SlogP: 5.31132	Reactive groups: 0

Topological Properties
Globularity: 0.0739978	Sterimol/B1: 3.67348	Sterimol/B2: 3.81291	Sterimol/B3: 6.35906
Sterimol/B4: 7.75691	Sterimol/L: 16.334

Surface and Volume Properties
Accessible surface: 663.195	Positive charged surface: 404.8	Negative charged surface: 258.395	Volume: 369.25
Hydrophobic surface: 496.488	Hydrophilic surface: 166.707

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01013919
CHEMDIV-ZINC06751053