MMsINC Database Search


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MMsINC code: MMs02193149

Type: Neutral
Formula: C₁₆H₁₅NS₂

SMILES:

S\1c2c(N(C)/C/1=C/C(=S)CC)c1c(cc2)cccc1

InChI:

InChI=1/C16H15NS2/c1-3-12(18)10-15-17(2)16-13-7-5-4-6-11(13)8-9-14(16)19-15/h4-10H,3H2,1-2H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.793 kcal/mol

Physical Properties
Molecular Weight: 285.435 g/mol	logS: -6.18579	SlogP: 5.003	Reactive groups: 0

Topological Properties
Globularity: 0.0179581	Sterimol/B1: 2.40518	Sterimol/B2: 3.33335	Sterimol/B3: 4.67596
Sterimol/B4: 4.70104	Sterimol/L: 16.2093

Surface and Volume Properties
Accessible surface: 496.544	Positive charged surface: 286.372	Negative charged surface: 200.906	Volume: 273.75
Hydrophobic surface: 397.975	Hydrophilic surface: 98.569

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.