MMsINC Database Search


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MMsINC code: MMs01563781

Type: Neutral
Formula: C₁₄H₁₉NOS₂

SMILES:

S(CC(=O)Nc1cc(SC)ccc1)C1CCCC1

InChI:

InChI=1/C14H19NOS2/c1-17-13-8-4-5-11(9-13)15-14(16)10-18-12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1028 kcal/mol

Physical Properties
Molecular Weight: 281.444 g/mol	logS: -4.55617	SlogP: 4.0228	Reactive groups: 0

Topological Properties
Globularity: 0.0292043	Sterimol/B1: 3.34242	Sterimol/B2: 3.38996	Sterimol/B3: 3.58884
Sterimol/B4: 4.52888	Sterimol/L: 18.7606

Surface and Volume Properties
Accessible surface: 538.425	Positive charged surface: 336.5	Negative charged surface: 201.925	Volume: 274.25
Hydrophobic surface: 426.138	Hydrophilic surface: 112.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.