MMsINC Database Search


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MMsINC code: MMs02234971

Type: Neutral
Formula: C₁₁H₁₇NOS

SMILES:

S(CCCNc1cc(OC)ccc1)C

InChI:

InChI=1/C11H17NOS/c1-13-11-6-3-5-10(9-11)12-7-4-8-14-2/h3,5-6,9,12H,4,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5743 kcal/mol

Physical Properties
Molecular Weight: 211.329 g/mol	logS: -2.42537	SlogP: 2.8602	Reactive groups: 0

Topological Properties
Globularity: 0.0148735	Sterimol/B1: 2.37475	Sterimol/B2: 2.37724	Sterimol/B3: 3.05371
Sterimol/B4: 4.83181	Sterimol/L: 17.2967

Surface and Volume Properties
Accessible surface: 469.375	Positive charged surface: 327.59	Negative charged surface: 141.786	Volume: 218.75
Hydrophobic surface: 399.976	Hydrophilic surface: 69.399

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.