MMsINC Database Search


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MMsINC code: MMs01645513

Type: Neutral
Formula: C₁₄H₁₆N₂S₂

SMILES:

s1cccc1CN(C(=S)Nc1ccccc1C)C

InChI:

InChI=1/C14H16N2S2/c1-11-6-3-4-8-13(11)15-14(17)16(2)10-12-7-5-9-18-12/h3-9H,10H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8645 kcal/mol

Physical Properties
Molecular Weight: 276.428 g/mol	logS: -4.51082	SlogP: 4.15172	Reactive groups: 0

Topological Properties
Globularity: 0.179212	Sterimol/B1: 2.1038	Sterimol/B2: 4.64589	Sterimol/B3: 4.89684
Sterimol/B4: 6.50063	Sterimol/L: 14.2205

Surface and Volume Properties
Accessible surface: 497.271	Positive charged surface: 283.576	Negative charged surface: 213.695	Volume: 267
Hydrophobic surface: 445.147	Hydrophilic surface: 52.124

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

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Ions/Tautomers related molecules: no related molecules available.