MMsINC Database Search


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MMsINC code: MMs01856373

Type: Neutral
Formula: C₂₁H₂₅N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)N1CC(CC(C1)C)C)C)-c1ccccc1C

InChI:

InChI=1/C21H25N3OS/c1-13-9-14(2)12-23(11-13)20(25)19-10-17-16(4)22-24(21(17)26-19)18-8-6-5-7-15(18)3/h5-8,10,13-14H,9,11-12H2,1-4H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.526 kcal/mol

Physical Properties
Molecular Weight: 367.517 g/mol	logS: -5.62833	SlogP: 4.82194	Reactive groups: 0

Topological Properties
Globularity: 0.0560663	Sterimol/B1: 2.94187	Sterimol/B2: 4.14444	Sterimol/B3: 5.77957
Sterimol/B4: 6.03233	Sterimol/L: 15.6412

Surface and Volume Properties
Accessible surface: 630.963	Positive charged surface: 389.463	Negative charged surface: 235.526	Volume: 362.5
Hydrophobic surface: 555.638	Hydrophilic surface: 75.325

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.