MMsINC Database Search


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MMsINC code: MMs00010959

Type: Neutral
Formula: C₁₃H₁₂S

SMILES:

S(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C13H12S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7964 kcal/mol

Physical Properties
Molecular Weight: 200.305 g/mol	logS: -4.17418	SlogP: 4.2453	Reactive groups: 0

Topological Properties
Globularity: 0.0797742	Sterimol/B1: 3.61668	Sterimol/B2: 3.62347	Sterimol/B3: 3.74354
Sterimol/B4: 4.03304	Sterimol/L: 14.4993

Surface and Volume Properties
Accessible surface: 428.941	Positive charged surface: 220.89	Negative charged surface: 208.05	Volume: 208
Hydrophobic surface: 396.144	Hydrophilic surface: 32.797

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

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.