MMsINC Database Search


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MMsINC code: MMs01015425

Type: Neutral
Formula: C₂₂H₂₁N₃OS

SMILES:

S(Cc1cc(OC)ccc1)c1nc2c(n1Cc1cc(ccc1)C)cncc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9704 kcal/mol

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

Topological Properties
Globularity: 0.0654463	Sterimol/B1: 3.17841	Sterimol/B2: 3.4794	Sterimol/B3: 4.24456
Sterimol/B4: 9.10037	Sterimol/L: 17.8047

Surface and Volume Properties
Accessible surface: 660.655	Positive charged surface: 441.339	Negative charged surface: 219.317	Volume: 368.5
Hydrophobic surface: 581.153	Hydrophilic surface: 79.502

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.