MMsINC Database Search


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MMsINC code: MMs03860036

Type: Neutral
Formula: C₁₇H₁₈OS

SMILES:

S(C(C(=O)c1ccccc1)CC)c1ccc(cc1)C

InChI:

InChI=1/C17H18OS/c1-3-16(17(18)14-7-5-4-6-8-14)19-15-11-9-13(2)10-12-15/h4-12,16H,3H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0217 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -5.50843	SlogP: 4.74862	Reactive groups: 0

Topological Properties
Globularity: 0.130248	Sterimol/B1: 2.12545	Sterimol/B2: 2.93541	Sterimol/B3: 4.74709
Sterimol/B4: 8.90782	Sterimol/L: 12.9264

Surface and Volume Properties
Accessible surface: 516.604	Positive charged surface: 284.689	Negative charged surface: 231.915	Volume: 279.375
Hydrophobic surface: 450.795	Hydrophilic surface: 65.809

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.