MMsINC Database Search


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MMsINC code: MMs02170603

Type: Neutral
Formula: C₁₇H₂₆N₂S

SMILES:

S(\C(=N/CC)\Nc1ccc(cc1)C(C)(C)C)CC1CC1

InChI:

InChI=1/C17H26N2S/c1-5-18-16(20-12-13-6-7-13)19-15-10-8-14(9-11-15)17(2,3)4/h8-11,13H,5-7,12H2,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9854 kcal/mol

Physical Properties
Molecular Weight: 290.475 g/mol	logS: -5.70508	SlogP: 4.9151	Reactive groups: 0

Topological Properties
Globularity: 0.0680976	Sterimol/B1: 2.44804	Sterimol/B2: 2.74948	Sterimol/B3: 4.41611
Sterimol/B4: 8.86771	Sterimol/L: 16.1547

Surface and Volume Properties
Accessible surface: 597.312	Positive charged surface: 402.11	Negative charged surface: 195.202	Volume: 314.75
Hydrophobic surface: 444.782	Hydrophilic surface: 152.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.