MMsINC Database Search


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MMsINC code: MMs03587913

Type: Neutral
Formula: C₁₄H₂₀N₂OS₂

SMILES:

S1CC(=O)N(CCSC(C)(C)C)C1c1ncccc1

InChI:

InChI=1/C14H20N2OS2/c1-14(2,3)19-9-8-16-12(17)10-18-13(16)11-6-4-5-7-15-11/h4-7,13H,8-10H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1526 kcal/mol

Physical Properties
Molecular Weight: 296.459 g/mol	logS: -3.31476	SlogP: 3.2828	Reactive groups: 0

Topological Properties
Globularity: 0.10106	Sterimol/B1: 2.0869	Sterimol/B2: 4.27413	Sterimol/B3: 4.62896
Sterimol/B4: 6.54449	Sterimol/L: 13.6137

Surface and Volume Properties
Accessible surface: 536.153	Positive charged surface: 336.723	Negative charged surface: 199.43	Volume: 286.25
Hydrophobic surface: 373.716	Hydrophilic surface: 162.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.