MMsINC Database Search


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MMsINC code: MMs03853113

Type: Neutral
Formula: C₁₇H₁₈OS

SMILES:

S(C(C(=O)c1ccccc1)CCC)c1ccccc1

InChI:

InChI=1/C17H18OS/c1-2-9-16(19-15-12-7-4-8-13-15)17(18)14-10-5-3-6-11-14/h3-8,10-13,16H,2,9H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7667 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -5.54973	SlogP: 4.8303	Reactive groups: 0

Topological Properties
Globularity: 0.150756	Sterimol/B1: 2.33775	Sterimol/B2: 3.44883	Sterimol/B3: 4.11653
Sterimol/B4: 9.96117	Sterimol/L: 12.6455

Surface and Volume Properties
Accessible surface: 521.4	Positive charged surface: 287.151	Negative charged surface: 234.249	Volume: 277.125
Hydrophobic surface: 453.304	Hydrophilic surface: 68.096

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.