MMsINC Database Search


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MMsINC code: MMs01856374

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.825 kcal/mol

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

Topological Properties
Globularity: 0.114874	Sterimol/B1: 2.3165	Sterimol/B2: 5.14135	Sterimol/B3: 5.8705
Sterimol/B4: 6.18273	Sterimol/L: 15.3487

Surface and Volume Properties
Accessible surface: 633.887	Positive charged surface: 393.386	Negative charged surface: 235.108	Volume: 361.625
Hydrophobic surface: 557.923	Hydrophilic surface: 75.964

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.