MMsINC Database Search


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MMsINC code: MMs02161965

Type: Neutral
Formula: C₁₁H₁₇NOS₂

SMILES:

s1cccc1C(=O)NCCSC(C)(C)C

InChI:

InChI=1/C11H17NOS2/c1-11(2,3)15-8-6-12-10(13)9-5-4-7-14-9/h4-5,7H,6,8H2,1-3H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1251 kcal/mol

Physical Properties
Molecular Weight: 243.395 g/mol	logS: -3.31119	SlogP: 3.0096	Reactive groups: 0

Topological Properties
Globularity: 0.0451244	Sterimol/B1: 2.37522	Sterimol/B2: 3.06842	Sterimol/B3: 4.81052
Sterimol/B4: 4.87401	Sterimol/L: 16.1175

Surface and Volume Properties
Accessible surface: 484.052	Positive charged surface: 267.05	Negative charged surface: 217.002	Volume: 238.75
Hydrophobic surface: 355.767	Hydrophilic surface: 128.285

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.