MMsINC Database Search


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MMsINC code: MMs02994260

Type: Neutral
Formula: C₁₂H₁₃NOS₂

SMILES:

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

InChI:

InChI=1/C12H13NOS2/c1-9-2-4-10(5-3-9)11(14)8-16-12-13-6-7-15-12/h2-5H,6-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4368 kcal/mol

Physical Properties
Molecular Weight: 251.374 g/mol	logS: -4.83435	SlogP: 3.01372	Reactive groups: 0

Topological Properties
Globularity: 0.0133074	Sterimol/B1: 2.38382	Sterimol/B2: 2.5123	Sterimol/B3: 2.52197
Sterimol/B4: 5.80217	Sterimol/L: 15.7046

Surface and Volume Properties
Accessible surface: 482.066	Positive charged surface: 277.266	Negative charged surface: 204.8	Volume: 234.75
Hydrophobic surface: 350.35	Hydrophilic surface: 131.716

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.