MMsINC Database Search


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MMsINC code: MMs00204455

Type: Neutral
Formula: C₂₁H₂₂N₄OS

SMILES:

S(CC(=O)N1CCCc2c1cccc2)c1nnc(n1C)Cc1ccccc1

InChI:

InChI=1/C21H22N4OS/c1-24-19(14-16-8-3-2-4-9-16)22-23-21(24)27-15-20(26)25-13-7-11-17-10-5-6-12-18(17)25/h2-6,8-10,12H,7,11,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0053 kcal/mol

Physical Properties
Molecular Weight: 378.5 g/mol	logS: -5.41136	SlogP: 3.83654	Reactive groups: 0

Topological Properties
Globularity: 0.049171	Sterimol/B1: 2.53726	Sterimol/B2: 2.85615	Sterimol/B3: 5.85755
Sterimol/B4: 6.86233	Sterimol/L: 19.111

Surface and Volume Properties
Accessible surface: 649.745	Positive charged surface: 408.107	Negative charged surface: 241.637	Volume: 365
Hydrophobic surface: 555.217	Hydrophilic surface: 94.528

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.