MMsINC Database Search


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MMsINC code: MMs00292979

Type: Neutral
Formula: C₁₇H₁₈S

SMILES:

S1C(CCCC1c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H18S/c1-3-8-14(9-4-1)16-12-7-13-17(18-16)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4849 kcal/mol

Physical Properties
Molecular Weight: 254.397 g/mol	logS: -4.87237	SlogP: 5.5771	Reactive groups: 0

Topological Properties
Globularity: 0.0807376	Sterimol/B1: 3.562	Sterimol/B2: 3.70096	Sterimol/B3: 3.99642
Sterimol/B4: 5.34069	Sterimol/L: 14.432

Surface and Volume Properties
Accessible surface: 470.855	Positive charged surface: 274.222	Negative charged surface: 196.633	Volume: 262.375
Hydrophobic surface: 443.365	Hydrophilic surface: 27.49

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.