MMsINC Database Search


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MMsINC code: MMs03454591

Type: Neutral
Formula: C₁₄H₁₃FS

SMILES:

S(Cc1ccc(F)cc1)c1ccc(cc1)C

InChI:

InChI=1/C14H13FS/c1-11-2-8-14(9-3-11)16-10-12-4-6-13(15)7-5-12/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9706 kcal/mol

Physical Properties
Molecular Weight: 232.322 g/mol	logS: -4.94308	SlogP: 4.69282	Reactive groups: 0

Topological Properties
Globularity: 0.0612926	Sterimol/B1: 3.11565	Sterimol/B2: 3.61952	Sterimol/B3: 3.6201
Sterimol/B4: 4.61766	Sterimol/L: 15.8058

Surface and Volume Properties
Accessible surface: 461.044	Positive charged surface: 236.05	Negative charged surface: 224.994	Volume: 229.75
Hydrophobic surface: 426.365	Hydrophilic surface: 34.679

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.