MMsINC Database Search


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MMsINC code: MMs01237570

Type: Neutral
Formula: C₁₃H₁₆N₂OS₂

SMILES:

S1CCN=C1SCC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C13H16N2OS2/c1-10(11-5-3-2-4-6-11)15-12(16)9-18-13-14-7-8-17-13/h2-6,10H,7-9H2,1H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2609 kcal/mol

Physical Properties
Molecular Weight: 280.416 g/mol	logS: -4.52886	SlogP: 2.7953	Reactive groups: 0

Topological Properties
Globularity: 0.0482601	Sterimol/B1: 2.25295	Sterimol/B2: 2.38412	Sterimol/B3: 4.47409
Sterimol/B4: 6.41776	Sterimol/L: 16.4899

Surface and Volume Properties
Accessible surface: 535.612	Positive charged surface: 319.841	Negative charged surface: 215.771	Volume: 265.25
Hydrophobic surface: 377.31	Hydrophilic surface: 158.302

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.