MMsINC Database Search


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MMsINC code: MMs00706923

Type: Neutral
Formula: C₁₁H₁₅NOS₂

SMILES:

S(CCOc1ccccc1C)C(=S)NC

InChI:

InChI=1/C11H15NOS2/c1-9-5-3-4-6-10(9)13-7-8-15-11(14)12-2/h3-6H,7-8H2,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6448 kcal/mol

Physical Properties
Molecular Weight: 241.379 g/mol	logS: -4.0511	SlogP: 2.61132	Reactive groups: 0

Topological Properties
Globularity: 0.0128265	Sterimol/B1: 2.00311	Sterimol/B2: 2.37894	Sterimol/B3: 2.51218
Sterimol/B4: 6.75082	Sterimol/L: 16.323

Surface and Volume Properties
Accessible surface: 483.395	Positive charged surface: 301.209	Negative charged surface: 182.186	Volume: 233
Hydrophobic surface: 365.882	Hydrophilic surface: 117.513

Pharmacophoric Properties
Hydrogen bond donors: 1	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.