MMsINC Database Search


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MMsINC code: MMs00886187

Type: Neutral
Formula: C₂₃H₂₁N₃OS

SMILES:

S(CCNC(=O)c1ccncc1)c1c2c([nH]c1-c1ccc(cc1)C)cccc2

InChI:

InChI=1/C23H21N3OS/c1-16-6-8-17(9-7-16)21-22(19-4-2-3-5-20(19)26-21)28-15-14-25-23(27)18-10-12-24-13-11-18/h2-13,26H,14-15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3984 kcal/mol

Physical Properties
Molecular Weight: 387.507 g/mol	logS: -6.24761	SlogP: 5.06042	Reactive groups: 0

Topological Properties
Globularity: 0.101384	Sterimol/B1: 1.969	Sterimol/B2: 4.08388	Sterimol/B3: 4.38932
Sterimol/B4: 12.7693	Sterimol/L: 16.9791

Surface and Volume Properties
Accessible surface: 699.203	Positive charged surface: 432.909	Negative charged surface: 261.648	Volume: 378.875
Hydrophobic surface: 593.862	Hydrophilic surface: 105.341

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.