MMsINC Database Search


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MMsINC code: MMs02412951

Type: Neutral
Formula: C₁₅H₁₄S

SMILES:

S(\C=C/c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C15H14S/c1-13-7-9-15(10-8-13)16-12-11-14-5-3-2-4-6-14/h2-12H,1H3/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0163 kcal/mol

Physical Properties
Molecular Weight: 226.343 g/mol	logS: -4.92067	SlogP: 4.75802	Reactive groups: 0

Topological Properties
Globularity: 0.0593929	Sterimol/B1: 3.16391	Sterimol/B2: 3.45262	Sterimol/B3: 3.6909
Sterimol/B4: 4.11815	Sterimol/L: 15.3327

Surface and Volume Properties
Accessible surface: 469.355	Positive charged surface: 259.668	Negative charged surface: 209.687	Volume: 236.75
Hydrophobic surface: 452.497	Hydrophilic surface: 16.858

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.