MMsINC Database Search


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MMsINC code: MMs02646831

Type: Neutral
Formula: C₁₃H₁₅NOS₂

SMILES:

S1CCN=C1SCC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C13H15NOS2/c1-2-10-3-5-11(6-4-10)12(15)9-17-13-14-7-8-16-13/h3-6H,2,7-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4472 kcal/mol

Physical Properties
Molecular Weight: 265.401 g/mol	logS: -5.34957	SlogP: 3.26767	Reactive groups: 0

Topological Properties
Globularity: 0.0235777	Sterimol/B1: 2.10713	Sterimol/B2: 2.36793	Sterimol/B3: 3.48453
Sterimol/B4: 5.88577	Sterimol/L: 16.5042

Surface and Volume Properties
Accessible surface: 504.057	Positive charged surface: 302.296	Negative charged surface: 201.761	Volume: 253.125
Hydrophobic surface: 351.387	Hydrophilic surface: 152.67

Pharmacophoric Properties
Hydrogen bond donors: 0	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.