MMsINC Database Search


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MMsINC code: MMs00077779

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7096 kcal/mol

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

Topological Properties
Globularity: 0.0450882	Sterimol/B1: 2.71563	Sterimol/B2: 3.5615	Sterimol/B3: 3.82509
Sterimol/B4: 4.02347	Sterimol/L: 15.9925

Surface and Volume Properties
Accessible surface: 477.23	Positive charged surface: 258.725	Negative charged surface: 218.505	Volume: 234.375
Hydrophobic surface: 419.644	Hydrophilic surface: 57.586

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

MMs00077780
ASINEX-ZINC00118334