MMsINC Database Search


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MMsINC code: MMs00250922

Type: Neutral
Formula: C₂₀H₂₁N₃S

SMILES:

S(Cc1cccnc1)c1nc(nc2c1cccc2)C1CCCCC1

InChI:

InChI=1/C20H21N3S/c1-2-8-16(9-3-1)19-22-18-11-5-4-10-17(18)20(23-19)24-14-15-7-6-12-21-13-15/h4-7,10-13,16H,1-3,8-9,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2851 kcal/mol

Physical Properties
Molecular Weight: 335.475 g/mol	logS: -5.81629	SlogP: 5.6312	Reactive groups: 0

Topological Properties
Globularity: 0.107747	Sterimol/B1: 2.45654	Sterimol/B2: 3.63507	Sterimol/B3: 3.77074
Sterimol/B4: 11.2963	Sterimol/L: 14.5044

Surface and Volume Properties
Accessible surface: 603.472	Positive charged surface: 403.288	Negative charged surface: 194.648	Volume: 332.625
Hydrophobic surface: 535.325	Hydrophilic surface: 68.147

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.