MMsINC Database Search


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MMsINC code: MMs02895947

Type: Neutral
Formula: C₁₂H₁₅NO₂S₂

SMILES:

S(=O)(=O)(CCCCC)c1ccc(N=C=S)cc1

InChI:

InChI=1/C12H15NO2S2/c1-2-3-4-9-17(14,15)12-7-5-11(6-8-12)13-10-16/h5-8H,2-4,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8308 kcal/mol

Physical Properties
Molecular Weight: 269.389 g/mol	logS: -4.26858	SlogP: 3.3848	Reactive groups: 1

Topological Properties
Globularity: 0.0668008	Sterimol/B1: 2.47692	Sterimol/B2: 4.10968	Sterimol/B3: 4.88547
Sterimol/B4: 5.10161	Sterimol/L: 17.4897

Surface and Volume Properties
Accessible surface: 503.351	Positive charged surface: 264.927	Negative charged surface: 238.424	Volume: 247.625
Hydrophobic surface: 307.262	Hydrophilic surface: 196.089

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.