MMsINC Database Search


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MMsINC code: MMs01403354

Type: Neutral
Formula: C₂₃H₂₂N₄S

SMILES:

s1c2CCCCc2c2c1nc(nc2Nc1cc(C)c(cc1)C)-c1cccnc1

InChI:

InChI=1/C23H22N4S/c1-14-9-10-17(12-15(14)2)25-22-20-18-7-3-4-8-19(18)28-23(20)27-21(26-22)16-6-5-11-24-13-16/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.073 kcal/mol

Physical Properties
Molecular Weight: 386.523 g/mol	logS: -7.94842	SlogP: 5.99248	Reactive groups: 0

Topological Properties
Globularity: 0.0381671	Sterimol/B1: 2.55184	Sterimol/B2: 3.80492	Sterimol/B3: 3.97056
Sterimol/B4: 10.9971	Sterimol/L: 15.2521

Surface and Volume Properties
Accessible surface: 640.954	Positive charged surface: 411.232	Negative charged surface: 219.486	Volume: 373.625
Hydrophobic surface: 590.414	Hydrophilic surface: 50.54

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.