MMsINC Database Search


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MMsINC code: MMs02267909

Type: Neutral
Formula: C₁₅H₁₄OS

SMILES:

S1(=O)C(CC1c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H14OS/c16-17-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10,14-15H,11H2/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.373 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -3.7376	SlogP: 3.8124	Reactive groups: 0

Topological Properties
Globularity: 0.0572492	Sterimol/B1: 3.02565	Sterimol/B2: 3.49886	Sterimol/B3: 3.88509
Sterimol/B4: 4.55647	Sterimol/L: 14.2183

Surface and Volume Properties
Accessible surface: 455.593	Positive charged surface: 207.934	Negative charged surface: 192.152	Volume: 237.875
Hydrophobic surface: 430.245	Hydrophilic surface: 25.348

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.