MMsINC Database Search


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MMsINC code: MMs03299634

Type: Neutral
Formula: C₁₄H₁₅S+

SMILES:

[S+](Cc1ccccc1)(C)c1ccccc1

InChI:

InChI=1/C14H15S/c1-15(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h2-11H,12H2,1H3/q+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.367 kcal/mol

Physical Properties
Molecular Weight: 215.34 g/mol	logS: -4.0438	SlogP: 3.7602	Reactive groups: 0

Topological Properties
Globularity: 0.107196	Sterimol/B1: 2.08856	Sterimol/B2: 2.4613	Sterimol/B3: 5.0218
Sterimol/B4: 5.54974	Sterimol/L: 14.5035

Surface and Volume Properties
Accessible surface: 446.771	Positive charged surface: 258.653	Negative charged surface: 188.119	Volume: 228.625
Hydrophobic surface: 413.285	Hydrophilic surface: 33.486

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.