MMsINC Database Search


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MMsINC code: MMs00086085

Type: Neutral
Formula: C₁₁H₁₁NOS₂

SMILES:

S1CCN=C1SC(=O)c1ccc(cc1)C

InChI:

InChI=1/C11H11NOS2/c1-8-2-4-9(5-3-8)10(13)15-11-12-6-7-14-11/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.056 kcal/mol

Physical Properties
Molecular Weight: 237.347 g/mol	logS: -4.89031	SlogP: 2.97122	Reactive groups: 0

Topological Properties
Globularity: 0.0114101	Sterimol/B1: 2.38292	Sterimol/B2: 2.51201	Sterimol/B3: 3.69098
Sterimol/B4: 3.97581	Sterimol/L: 15.0067

Surface and Volume Properties
Accessible surface: 448.132	Positive charged surface: 253.402	Negative charged surface: 194.73	Volume: 218
Hydrophobic surface: 327.296	Hydrophilic surface: 120.836

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.