MMsINC Database Search


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MMsINC code: MMs01350268

Type: Neutral
Formula: C₁₅H₁₈N₂OS₂

SMILES:

s1cccc1CNC(=S)NCCc1ccc(OC)cc1

InChI:

InChI=1/C15H18N2OS2/c1-18-13-6-4-12(5-7-13)8-9-16-15(19)17-11-14-3-2-10-20-14/h2-7,10H,8-9,11H2,1H3,(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5668 kcal/mol

Physical Properties
Molecular Weight: 306.454 g/mol	logS: -4.27529	SlogP: 3.22987	Reactive groups: 1

Topological Properties
Globularity: 0.0333612	Sterimol/B1: 3.16948	Sterimol/B2: 3.79355	Sterimol/B3: 4.09397
Sterimol/B4: 4.79299	Sterimol/L: 20.091

Surface and Volume Properties
Accessible surface: 587.871	Positive charged surface: 344.637	Negative charged surface: 243.234	Volume: 293.625
Hydrophobic surface: 476.312	Hydrophilic surface: 111.559

Pharmacophoric Properties
Hydrogen bond donors: 2	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.