MMsINC Database Search


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MMsINC code: MMs00672429

Type: Neutral
Formula: C₁₆H₁₅NO₂S₂

SMILES:

S1\C(=C\C=2COc3c(C=2)cccc3)\C(=O)N(C(C)C)C1=S

InChI:

InChI=1/C16H15NO2S2/c1-10(2)17-15(18)14(21-16(17)20)8-11-7-12-5-3-4-6-13(12)19-9-11/h3-8,10H,9H2,1-2H3/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.831 kcal/mol

Physical Properties
Molecular Weight: 317.433 g/mol	logS: -5.607	SlogP: 3.615	Reactive groups: 0

Topological Properties
Globularity: 0.0322037	Sterimol/B1: 2.43874	Sterimol/B2: 4.20828	Sterimol/B3: 4.40669
Sterimol/B4: 4.57052	Sterimol/L: 16.6007

Surface and Volume Properties
Accessible surface: 531.427	Positive charged surface: 269.339	Negative charged surface: 262.088	Volume: 287
Hydrophobic surface: 355.964	Hydrophilic surface: 175.463

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.