MMsINC Database Search


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MMsINC code: MMs02550395

Type: Neutral
Formula: C₁₁H₁₄S

SMILES:

S(CC)c1ccc(cc1)CC=C

InChI:

InChI=1/C11H14S/c1-3-5-10-6-8-11(9-7-10)12-4-2/h3,6-9H,1,4-5H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3429 kcal/mol

Physical Properties
Molecular Weight: 178.299 g/mol	logS: -4.2051	SlogP: 3.52707	Reactive groups: 0

Topological Properties
Globularity: 0.049396	Sterimol/B1: 2.85181	Sterimol/B2: 2.97767	Sterimol/B3: 3.14165
Sterimol/B4: 4.82579	Sterimol/L: 13.5477

Surface and Volume Properties
Accessible surface: 413.022	Positive charged surface: 250.173	Negative charged surface: 162.849	Volume: 195.875
Hydrophobic surface: 309.909	Hydrophilic surface: 103.113

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.