MMsINC Database Search


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MMsINC code: MMs00654201

Type: Neutral
Formula: C₁₁H₁₇NOS

SMILES:

s1cccc1CNC(=O)CC(C)(C)C

InChI:

InChI=1/C11H17NOS/c1-11(2,3)7-10(13)12-8-9-5-4-6-14-9/h4-6H,7-8H2,1-3H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5008 kcal/mol

Physical Properties
Molecular Weight: 211.329 g/mol	logS: -3.09247	SlogP: 3.0669	Reactive groups: 0

Topological Properties
Globularity: 0.0938559	Sterimol/B1: 2.0024	Sterimol/B2: 3.37384	Sterimol/B3: 3.65782
Sterimol/B4: 5.13725	Sterimol/L: 14.2879

Surface and Volume Properties
Accessible surface: 447.344	Positive charged surface: 268.163	Negative charged surface: 179.181	Volume: 216.375
Hydrophobic surface: 356.268	Hydrophilic surface: 91.076

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.