MMsINC Database Search


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MMsINC code: MMs00718983

Type: Neutral
Formula: C₁₈H₁₅NOS₂

SMILES:

S1C(=O)/C(/N=C1SCc1ccccc1)=C/c1ccccc1C

InChI:

InChI=1/C18H15NOS2/c1-13-7-5-6-10-15(13)11-16-17(20)22-18(19-16)21-12-14-8-3-2-4-9-14/h2-11H,12H2,1H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2643 kcal/mol

Physical Properties
Molecular Weight: 325.456 g/mol	logS: -6.63387	SlogP: 5.16512	Reactive groups: 0

Topological Properties
Globularity: 0.0636735	Sterimol/B1: 3.21192	Sterimol/B2: 4.12005	Sterimol/B3: 4.7589
Sterimol/B4: 7.15855	Sterimol/L: 15.7422

Surface and Volume Properties
Accessible surface: 550.733	Positive charged surface: 258.816	Negative charged surface: 291.917	Volume: 305.875
Hydrophobic surface: 410.843	Hydrophilic surface: 139.89

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.