MMsINC Database Search


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MMsINC code: MMs01480423

Type: Neutral
Formula: C₂₁H₂₂N₄OS

SMILES:

S(CC(=O)N1c2c(CC1C)cccc2)c1nnc(n1CC)-c1ccccc1

InChI:

InChI=1/C21H22N4OS/c1-3-24-20(16-9-5-4-6-10-16)22-23-21(24)27-14-19(26)25-15(2)13-17-11-7-8-12-18(17)25/h4-12,15H,3,13-14H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.233 kcal/mol

Physical Properties
Molecular Weight: 378.5 g/mol	logS: -6.91492	SlogP: 4.30127	Reactive groups: 0

Topological Properties
Globularity: 0.0228797	Sterimol/B1: 2.06411	Sterimol/B2: 2.46127	Sterimol/B3: 4.63598
Sterimol/B4: 8.39727	Sterimol/L: 18.3706

Surface and Volume Properties
Accessible surface: 643.986	Positive charged surface: 380.716	Negative charged surface: 263.27	Volume: 365.875
Hydrophobic surface: 513.249	Hydrophilic surface: 130.737

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.