MMsINC Database Search


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MMsINC code: MMs01015440

Type: Neutral
Formula: C₂₂H₂₁N₃OS

SMILES:

S(Cc1ccc(OC)cc1)c1nc2c(n1Cc1ccccc1C)cncc2

InChI:

InChI=1/C22H21N3OS/c1-16-5-3-4-6-18(16)14-25-21-13-23-12-11-20(21)24-22(25)27-15-17-7-9-19(26-2)10-8-17/h3-13H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4173 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -6.12369	SlogP: 5.62172	Reactive groups: 0

Topological Properties
Globularity: 0.107186	Sterimol/B1: 2.17208	Sterimol/B2: 2.83148	Sterimol/B3: 6.50922
Sterimol/B4: 9.90353	Sterimol/L: 16.9029

Surface and Volume Properties
Accessible surface: 648.73	Positive charged surface: 433.83	Negative charged surface: 214.9	Volume: 366.75
Hydrophobic surface: 573.517	Hydrophilic surface: 75.213

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.