MMsINC Database Search


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MMsINC code: MMs02364674

Type: Neutral
Formula: C₁₄H₁₇NO₂S₂

SMILES:

S(=O)(=O)(C1CCCCC1SC#N)c1ccc(cc1)C

InChI:

InChI=1/C14H17NO2S2/c1-11-6-8-12(9-7-11)19(16,17)14-5-3-2-4-13(14)18-10-15/h6-9,13-14H,2-5H2,1H3/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0277 kcal/mol

Physical Properties
Molecular Weight: 295.427 g/mol	logS: -4.38062	SlogP: 3.2942	Reactive groups: 0

Topological Properties
Globularity: 0.109793	Sterimol/B1: 3.42798	Sterimol/B2: 3.62649	Sterimol/B3: 3.84034
Sterimol/B4: 5.21547	Sterimol/L: 15.4102

Surface and Volume Properties
Accessible surface: 495.815	Positive charged surface: 272.73	Negative charged surface: 223.084	Volume: 270.375
Hydrophobic surface: 353.201	Hydrophilic surface: 142.614

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.