MMsINC Database Search


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MMsINC code: MMs03236555

Type: Neutral
Formula: C₁₆H₂₅NS

SMILES:

S=C(N(CCCC)CCCC)c1ccc(cc1)C

InChI:

InChI=1/C16H25NS/c1-4-6-12-17(13-7-5-2)16(18)15-10-8-14(3)9-11-15/h8-11H,4-7,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8016 kcal/mol

Physical Properties
Molecular Weight: 263.449 g/mol	logS: -5.45924	SlogP: 4.57272	Reactive groups: 0

Topological Properties
Globularity: 0.14386	Sterimol/B1: 2.75588	Sterimol/B2: 3.43915	Sterimol/B3: 5.3483
Sterimol/B4: 8.67186	Sterimol/L: 14.5313

Surface and Volume Properties
Accessible surface: 557.875	Positive charged surface: 366.292	Negative charged surface: 191.583	Volume: 296.875
Hydrophobic surface: 457.609	Hydrophilic surface: 100.266

Pharmacophoric Properties
Hydrogen bond donors: 0	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.