MMsINC Database Search


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MMsINC code: MMs01570741

Type: Neutral
Formula: C₁₈H₁₈N₂OS₂

SMILES:

S(CCSC)C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C

InChI:

InChI=1/C18H18N2OS2/c1-13-7-9-14(10-8-13)20-17(21)15-5-3-4-6-16(15)19-18(20)23-12-11-22-2/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4783 kcal/mol

Physical Properties
Molecular Weight: 342.487 g/mol	logS: -6.42296	SlogP: 4.73912	Reactive groups: 0

Topological Properties
Globularity: 0.0690547	Sterimol/B1: 2.42262	Sterimol/B2: 3.62052	Sterimol/B3: 3.62541
Sterimol/B4: 11.5506	Sterimol/L: 15.186

Surface and Volume Properties
Accessible surface: 609.459	Positive charged surface: 355.576	Negative charged surface: 253.883	Volume: 327.625
Hydrophobic surface: 514.622	Hydrophilic surface: 94.837

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.