MMsINC Database Search


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MMsINC code: MMs01852484

Type: Neutral
Formula: C₂₁H₂₅N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NC1CCCCCC1)C)-c1ccccc1C

InChI:

InChI=1/C21H25N3OS/c1-14-9-7-8-12-18(14)24-21-17(15(2)23-24)13-19(26-21)20(25)22-16-10-5-3-4-6-11-16/h7-9,12-13,16H,3-6,10-11H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.425 kcal/mol

Physical Properties
Molecular Weight: 367.517 g/mol	logS: -6.56299	SlogP: 5.15644	Reactive groups: 0

Topological Properties
Globularity: 0.0480748	Sterimol/B1: 2.306	Sterimol/B2: 4.96786	Sterimol/B3: 5.6619
Sterimol/B4: 5.9157	Sterimol/L: 17.704

Surface and Volume Properties
Accessible surface: 648.812	Positive charged surface: 394.056	Negative charged surface: 248.828	Volume: 362.5
Hydrophobic surface: 604.851	Hydrophilic surface: 43.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.