MMsINC Database Search


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MMsINC code: MMs01389680

Type: Neutral
Formula: C₁₈H₂₀O₂S

SMILES:

S(Cc1ccccc1)C(Cc1cc(C)c(cc1)C)C(O)=O

InChI:

InChI=1/C18H20O2S/c1-13-8-9-16(10-14(13)2)11-17(18(19)20)21-12-15-6-4-3-5-7-15/h3-10,17H,11-12H2,1-2H3,(H,19,20)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8456 kcal/mol

Physical Properties
Molecular Weight: 300.422 g/mol	logS: -5.12337	SlogP: 4.49891	Reactive groups: 0

Topological Properties
Globularity: 0.115978	Sterimol/B1: 2.77472	Sterimol/B2: 3.16367	Sterimol/B3: 4.48831
Sterimol/B4: 8.08564	Sterimol/L: 14.4886

Surface and Volume Properties
Accessible surface: 576.308	Positive charged surface: 332.13	Negative charged surface: 244.178	Volume: 303.125
Hydrophobic surface: 476.894	Hydrophilic surface: 99.414

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01389681
ENAMINE-ZINC03351146