MMsINC Database Search


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MMsINC code: MMs00211874

Type: Neutral
Formula: C₂₁H₂₂N₄OS

SMILES:

S(CC(=O)N1CCCc2c1cccc2)c1nnc(n1C)-c1ccc(cc1)C

InChI:

InChI=1/C21H22N4OS/c1-15-9-11-17(12-10-15)20-22-23-21(24(20)2)27-14-19(26)25-13-5-7-16-6-3-4-8-18(16)25/h3-4,6,8-12H,5,7,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6265 kcal/mol

Physical Properties
Molecular Weight: 378.5 g/mol	logS: -6.93619	SlogP: 4.22119	Reactive groups: 0

Topological Properties
Globularity: 0.0107615	Sterimol/B1: 2.6014	Sterimol/B2: 3.30734	Sterimol/B3: 4.47493
Sterimol/B4: 5.25731	Sterimol/L: 21.2333

Surface and Volume Properties
Accessible surface: 650.251	Positive charged surface: 405.508	Negative charged surface: 244.743	Volume: 363.875
Hydrophobic surface: 556.389	Hydrophilic surface: 93.862

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.