MMsINC Database Search


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MMsINC code: MMs00077781

Type: Neutral
Formula: C₁₃H₁₅NOS

SMILES:

s1cccc1CNCC(O)c1ccccc1

InChI:

InChI=1/C13H15NOS/c15-13(11-5-2-1-3-6-11)10-14-9-12-7-4-8-16-12/h1-8,13-15H,9-10H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2408 kcal/mol

Physical Properties
Molecular Weight: 233.335 g/mol	logS: -2.49741	SlogP: 2.9332	Reactive groups: 0

Topological Properties
Globularity: 0.0436267	Sterimol/B1: 2.70225	Sterimol/B2: 3.60328	Sterimol/B3: 3.87367
Sterimol/B4: 3.87745	Sterimol/L: 15.991

Surface and Volume Properties
Accessible surface: 479.175	Positive charged surface: 260.585	Negative charged surface: 218.591	Volume: 232.5
Hydrophobic surface: 418.214	Hydrophilic surface: 60.961

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00077782
ASINEX-ZINC00118338