MMsINC Database Search


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MMsINC code: MMs00236627

Type: Neutral
Formula: C₂₁H₁₇N₃O₂S

SMILES:

S(CC(=O)c1cc(OC)ccc1)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H17N3O2S/c1-26-15-7-4-6-14(12-15)19(25)13-27-21-16(8-5-11-22-21)20-23-17-9-2-3-10-18(17)24-20/h2-12H,13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.581 kcal/mol

Physical Properties
Molecular Weight: 375.452 g/mol	logS: -6.71439	SlogP: 4.6085	Reactive groups: 0

Topological Properties
Globularity: 0.00299085	Sterimol/B1: 2.3742	Sterimol/B2: 2.377	Sterimol/B3: 4.29956
Sterimol/B4: 8.54682	Sterimol/L: 18.9676

Surface and Volume Properties
Accessible surface: 651.429	Positive charged surface: 414.57	Negative charged surface: 236.859	Volume: 354
Hydrophobic surface: 551.545	Hydrophilic surface: 99.884

Pharmacophoric Properties
Hydrogen bond donors: 2	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.