MMsINC Database Search


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MMsINC code: MMs00755338

Type: Neutral
Formula: C₁₅H₂₄OS

SMILES:

SCCCCCOc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C15H24OS/c1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-17/h7-10,17H,4-6,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4732 kcal/mol

Physical Properties
Molecular Weight: 252.422 g/mol	logS: -5.04861	SlogP: 4.463	Reactive groups: 1

Topological Properties
Globularity: 0.0322296	Sterimol/B1: 2.37506	Sterimol/B2: 4.04516	Sterimol/B3: 4.15042
Sterimol/B4: 4.87417	Sterimol/L: 18.3518

Surface and Volume Properties
Accessible surface: 547.343	Positive charged surface: 368.217	Negative charged surface: 179.126	Volume: 276
Hydrophobic surface: 432.405	Hydrophilic surface: 114.938

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.