MMsINC Database Search


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MMsINC code: MMs01853248

Type: Neutral
Formula: C₂₁H₂₅N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NC1CCCCCC1)C)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0791 kcal/mol

Physical Properties
Molecular Weight: 367.517 g/mol	logS: -6.87644	SlogP: 5.15644	Reactive groups: 0

Topological Properties
Globularity: 0.0380287	Sterimol/B1: 2.68077	Sterimol/B2: 3.61924	Sterimol/B3: 4.51368
Sterimol/B4: 7.82165	Sterimol/L: 19.0209

Surface and Volume Properties
Accessible surface: 653.897	Positive charged surface: 395.574	Negative charged surface: 252.189	Volume: 364.625
Hydrophobic surface: 605.406	Hydrophilic surface: 48.491

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.