MMsINC Database Search


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MMsINC code: MMs03781021

Type: Neutral
Formula: C₁₉H₁₇NOS₂

SMILES:

S1C(=O)C2(N=C1SCc1ccccc1)CC2c1ccc(cc1)C

InChI:

InChI=1/C19H17NOS2/c1-13-7-9-15(10-8-13)16-11-19(16)17(21)23-18(20-19)22-12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3/t16-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6369 kcal/mol

Physical Properties
Molecular Weight: 339.483 g/mol	logS: -6.34914	SlogP: 5.05032	Reactive groups: 0

Topological Properties
Globularity: 0.032631	Sterimol/B1: 3.19496	Sterimol/B2: 3.8786	Sterimol/B3: 4.22571
Sterimol/B4: 5.13111	Sterimol/L: 19.3959

Surface and Volume Properties
Accessible surface: 597.461	Positive charged surface: 309.303	Negative charged surface: 288.157	Volume: 323.875
Hydrophobic surface: 455.329	Hydrophilic surface: 142.132

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.