MMsINC Database Search


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MMsINC code: MMs01015444

Type: Neutral
Formula: C₂₂H₂₁N₃OS

SMILES:

S(Cc1ccc(OC)cc1)c1nc2c(n1Cc1cc(ccc1)C)cncc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8855 kcal/mol

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

Topological Properties
Globularity: 0.0582375	Sterimol/B1: 3.105	Sterimol/B2: 3.25659	Sterimol/B3: 4.33729
Sterimol/B4: 9.16018	Sterimol/L: 18.2162

Surface and Volume Properties
Accessible surface: 660.671	Positive charged surface: 440.516	Negative charged surface: 220.155	Volume: 368.125
Hydrophobic surface: 580.922	Hydrophilic surface: 79.749

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.